5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C25H30F3N7O5 — CID 140824744

IUPAC5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NCC(N)C(F)(F)F)ccc4N4CCC3C4)c2)O1
InChIInChI=1S/C25H30F3N7O5/c1-24(2)39-13-16(40-24)12-38-15-5-7-30-20(9-15)33-23(37)35-14-6-8-34(11-14)18-4-3-17(32-21(18)35)22(36)31-10-19(29)25(26,27)28/h3-5,7,9,14,16,19H,6,8,10-13,29H2,1-2H3,(H,31,36)(H,30,33,37)/t14?,16-,19?/m0/s1
InChIKeyXEGOFILIKCLAPH-RCDNUKIMSA-N
MW565.55 g/mol
LogP2.26
Rot. Bonds7

About 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824744) has the molecular formula C25H30F3N7O5 and a molecular weight of 565.55 g/mol. Its IUPAC name is 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID140824744
Molecular FormulaC25H30F3N7O5
Molecular Weight565.55 g/mol
Exact Mass565.23
IUPAC Name5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NCC(N)C(F)(F)F)ccc4N4CCC3C4)c2)O1
InChIInChI=1S/C25H30F3N7O5/c1-24(2)39-13-16(40-24)12-38-15-5-7-30-20(9-15)33-23(37)35-14-6-8-34(11-14)18-4-3-17(32-21(18)35)22(36)31-10-19(29)25(26,27)28/h3-5,7,9,14,16,19H,6,8,10-13,29H2,1-2H3,(H,31,36)(H,30,33,37)/t14?,16-,19?/m0/s1
InChIKeyXEGOFILIKCLAPH-RCDNUKIMSA-N
XLogP2.26
TPSA144.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Related Compounds

(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352252
8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824829
(9S)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352522
(9S)-8-N-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352419
(9S)-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-4-methyl-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 159386800
(9S)-8-[[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352688
(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 157255770
5-N-(2,2,2-trifluoroethyl)-8-N-[4-[[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 155001537
(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 137479352
(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 159542453
(9S)-8-[[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]carbamoyl]-3-methyl-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid
CID 121352076
N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350440

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824744) is 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CC1(C)OC[C@H](COc2ccnc(NC(=O)N3c4nc(C(=O)NCC(N)C(F)(F)F)ccc4N4CCC3C4)c2)O1.
What is the InChIKey of 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is XEGOFILIKCLAPH-RCDNUKIMSA-N. The full InChI is InChI=1S/C25H30F3N7O5/c1-24(2)39-13-16(40-24)12-38-15-5-7-30-20(9-15)33-23(37)35-14-6-8-34(11-14)18-4-3-17(32-21(18)35)22(36)31-10-19(29)25(26,27)28/h3-5,7,9,14,16,19H,6,8,10-13,29H2,1-2H3,(H,31,36)(H,30,33,37)/t14?,16-,19?/m0/s1.
What are the key properties of 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 565.55 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-amino-3,3,3-trifluoropropyl)-8-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).