4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 158800123) has the molecular formula C103H136F2N20O13S5 and a molecular weight of 2060.68 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name	4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
PubChem CID	158800123
Molecular Formula	C103H136F2N20O13S5
Molecular Weight	2060.68 g/mol
Exact Mass	2058.92
IUPAC Name	4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
SMILES	CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@@H]3CCC[C@H]3O)nc2C(=O)N2C3CCC2CC3)cn1.C[C@H]1CCCN1C(=O)c1nc(C(=O)NC2CCS(=O)(=O)CC2)sc1-c1cnc(NC(C)(C)C)cc1C(F)F.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@@H]2CC[C@@H](O)C2)nc1C(=O)N1C2CCC1CC2.Cc1cc(N[C@H](C)C2CC2)ncc1-c1sc(C(=O)N[C@@H]2CCC[C@H]2O)nc1C(=O)N1C2CCC1CC2
InChI	InChI=1S/C27H35N5O3S.C26H35N5O3S.C25H33F2N5O4S2.C25H33N5O3S/c1-14-12-22(29-15(2)16-6-7-16)28-13-19(14)24-23(27(35)32-17-8-9-18(32)11-10-17)31-26(36-24)25(34)30-20-4-3-5-21(20)33;1-4-15(3)28-21-12-14(2)18(13-27-21)23-22(26(34)31-16-8-9-17(31)11-10-16)30-25(35-23)24(33)29-19-6-5-7-20(19)32;1-14-6-5-9-32(14)24(34)19-20(17-13-28-18(31-25(2,3)4)12-16(17)21(26)27)37-23(30-19)22(33)29-15-7-10-38(35,36)11-8-15;1-13(2)27-20-10-14(3)19(12-26-20)22-21(25(33)30-16-5-6-17(30)8-7-16)29-24(34-22)23(32)28-15-4-9-18(31)11-15/h12-13,15-18,20-21,33H,3-11H2,1-2H3,(H,28,29)(H,30,34);12-13,15-17,19-20,32H,4-11H2,1-3H3,(H,27,28)(H,29,33);12-15,21H,5-11H2,1-4H3,(H,28,31)(H,29,33);10,12-13,15-18,31H,4-9,11H2,1-3H3,(H,26,27)(H,28,32)/t15-,17?,18?,20-,21-;15-,16?,17?,19-,20-;14-;15-,16?,17?,18-/m1101/s1
InChIKey	ITJLFAYUUMYVRU-BLSWHDJLSA-N
XLogP	16.30
TPSA	443.71 Å²
H-Bond Donors	11
H-Bond Acceptors	29
Rotatable Bonds	26
Heavy Atoms	143
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.68
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Analyze 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 158800123) is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is CC[C@@H](C)Nc1cc(C)c(-c2sc(C(=O)N[C@@H]3CCC[C@H]3O)nc2C(=O)N2C3CCC2CC3)cn1.C[C@H]1CCCN1C(=O)c1nc(C(=O)NC2CCS(=O)(=O)CC2)sc1-c1cnc(NC(C)(C)C)cc1C(F)F.Cc1cc(NC(C)C)ncc1-c1sc(C(=O)N[C@@H]2CC[C@@H](O)C2)nc1C(=O)N1C2CCC1CC2.Cc1cc(N[C@H](C)C2CC2)ncc1-c1sc(C(=O)N[C@@H]2CCC[C@H]2O)nc1C(=O)N1C2CCC1CC2.

What is the InChIKey of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The InChIKey is ITJLFAYUUMYVRU-BLSWHDJLSA-N. The full InChI is InChI=1S/C27H35N5O3S.C26H35N5O3S.C25H33F2N5O4S2.C25H33N5O3S/c1-14-12-22(29-15(2)16-6-7-16)28-13-19(14)24-23(27(35)32-17-8-9-18(32)11-10-17)31-26(36-24)25(34)30-20-4-3-5-21(20)33;1-4-15(3)28-21-12-14(2)18(13-27-21)23-22(26(34)31-16-8-9-17(31)11-10-16)30-25(35-23)24(33)29-19-6-5-7-20(19)32;1-14-6-5-9-32(14)24(34)19-20(17-13-28-18(31-25(2,3)4)12-16(17)21(26)27)37-23(30-19)22(33)29-15-7-10-38(35,36)11-8-15;1-13(2)27-20-10-14(3)19(12-26-20)22-21(25(33)30-16-5-6-17(30)8-7-16)29-24(34-22)23(32)28-15-4-9-18(31)11-15/h12-13,15-18,20-21,33H,3-11H2,1-2H3,(H,28,29)(H,30,34);12-13,15-17,19-20,32H,4-11H2,1-3H3,(H,27,28)(H,29,33);12-15,21H,5-11H2,1-4H3,(H,28,31)(H,29,33);10,12-13,15-18,31H,4-9,11H2,1-3H3,(H,26,27)(H,28,32)/t15-,17?,18?,20-,21-;15-,16?,17?,19-,20-;14-;15-,16?,17?,18-/m1101/s1.

What are the key properties of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

Where does this data come from?

All data for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(1R)-1-cyclopropylethyl]amino]-4-methyl-3-pyridinyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-1,3-thiazole-2-carboxamide;4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-N-[(1R,3R)-3-hydroxycyclopentyl]-5-[4-methyl-6-(propan-2-ylamino)-3-pyridinyl]-1,3-thiazole-2-carboxamide;5-[6-(tert-butylamino)-4-(difluoromethyl)-3-pyridinyl]-N-(1,1-dioxothian-4-yl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 158800123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).