(1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

C46H45F5N16O6S2 — CID 134455383

IUPAC(1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1nc2nc(NC(=O)[C@H]3CC3(F)F)cc(Nc3ccc(-c4cnn(CC5[C@@H](F)[C@H]5C(=O)Nc5cc(Nc6ccc(-c7cnn(C)c7)cc6N(C)S(C)(=O)=O)c6[nH]c(C(F)F)nc6n5)c4)cc3N(C)S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C46H45F5N16O6S2/c1-21-54-38-30(13-34(58-41(38)55-21)60-44(68)27-15-46(27,50)51)56-28-10-8-23(12-33(28)66(4)75(6,72)73)25-17-53-67(19-25)20-26-36(37(26)47)45(69)61-35-14-31(39-42(59-35)63-43(62-39)40(48)49)57-29-9-7-22(24-16-52-64(2)18-24)11-32(29)65(3)74(5,70)71/h7-14,16-19,26-27,36-37,40H,15,20H2,1-6H3,(H3,54,55,56,58,60,68)(H3,57,59,61,62,63,69)/t26?,27-,36+,37-/m1/s1
InChIKeyPNFZJTZCHWUSGH-RTUCQOGZSA-N
MW1077.10 g/mol
LogP6.83
Rot. Bonds17

About (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide

(1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134455383) has the molecular formula C46H45F5N16O6S2 and a molecular weight of 1077.10 g/mol. Its IUPAC name is (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID134455383
Molecular FormulaC46H45F5N16O6S2
Molecular Weight1077.10 g/mol
Exact Mass1076.31
IUPAC Name(1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESCc1nc2nc(NC(=O)[C@H]3CC3(F)F)cc(Nc3ccc(-c4cnn(CC5[C@@H](F)[C@H]5C(=O)Nc5cc(Nc6ccc(-c7cnn(C)c7)cc6N(C)S(C)(=O)=O)c6[nH]c(C(F)F)nc6n5)c4)cc3N(C)S(C)(=O)=O)c2[nH]1
InChIInChI=1S/C46H45F5N16O6S2/c1-21-54-38-30(13-34(58-41(38)55-21)60-44(68)27-15-46(27,50)51)56-28-10-8-23(12-33(28)66(4)75(6,72)73)25-17-53-67(19-25)20-26-36(37(26)47)45(69)61-35-14-31(39-42(59-35)63-43(62-39)40(48)49)57-29-9-7-22(24-16-52-64(2)18-24)11-32(29)65(3)74(5,70)71/h7-14,16-19,26-27,36-37,40H,15,20H2,1-6H3,(H3,54,55,56,58,60,68)(H3,57,59,61,62,63,69)/t26?,27-,36+,37-/m1/s1
InChIKeyPNFZJTZCHWUSGH-RTUCQOGZSA-N
XLogP6.83
TPSA275.80 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.10
LogP ≤ 56.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134455383) is (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is Cc1nc2nc(NC(=O)[C@H]3CC3(F)F)cc(Nc3ccc(-c4cnn(CC5[C@@H](F)[C@H]5C(=O)Nc5cc(Nc6ccc(-c7cnn(C)c7)cc6N(C)S(C)(=O)=O)c6[nH]c(C(F)F)nc6n5)c4)cc3N(C)S(C)(=O)=O)c2[nH]1.
What is the InChIKey of (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is PNFZJTZCHWUSGH-RTUCQOGZSA-N. The full InChI is InChI=1S/C46H45F5N16O6S2/c1-21-54-38-30(13-34(58-41(38)55-21)60-44(68)27-15-46(27,50)51)56-28-10-8-23(12-33(28)66(4)75(6,72)73)25-17-53-67(19-25)20-26-36(37(26)47)45(69)61-35-14-31(39-42(59-35)63-43(62-39)40(48)49)57-29-9-7-22(24-16-52-64(2)18-24)11-32(29)65(3)74(5,70)71/h7-14,16-19,26-27,36-37,40H,15,20H2,1-6H3,(H3,54,55,56,58,60,68)(H3,57,59,61,62,63,69)/t26?,27-,36+,37-/m1/s1.
What are the key properties of (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 1077.10 g/mol, XLogP of 6.83, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[7-[4-[1-[[(2R,3R)-2-[[2-(difluoromethyl)-7-[2-[methyl(methylsulfonyl)amino]-4-(1-methylpyrazol-4-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]-3-fluorocyclopropyl]methyl]pyrazol-4-yl]-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134455383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).