[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid

C31H37FN6O7S — CID 87320342

IUPAC[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4cnc(NC(=O)O)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H37FN6O7S/c1-31(2,3)45-30(42)35-20-9-7-6-8-19(20)34-26-24(32)18-15-38(14-16-10-11-17(43-4)12-21(16)44-5)27(39)23(18)25(36-26)22-13-33-28(46-22)37-29(40)41/h10-13,19-20H,6-9,14-15H2,1-5H3,(H,33,37)(H,34,36)(H,35,42)(H,40,41)/t19-,20+/m1/s1
InChIKeyDWDVANXQGIROEB-UXHICEINSA-N
MW656.74 g/mol
LogP5.86
Rot. Bonds9

About [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid

[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid (PubChem CID 87320342) has the molecular formula C31H37FN6O7S and a molecular weight of 656.74 g/mol. Its IUPAC name is [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid
PubChem CID87320342
Molecular FormulaC31H37FN6O7S
Molecular Weight656.74 g/mol
Exact Mass656.24
IUPAC Name[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid
SMILESCOc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4cnc(NC(=O)O)s4)c3C2=O)c(OC)c1
InChIInChI=1S/C31H37FN6O7S/c1-31(2,3)45-30(42)35-20-9-7-6-8-19(20)34-26-24(32)18-15-38(14-16-10-11-17(43-4)12-21(16)44-5)27(39)23(18)25(36-26)22-13-33-28(46-22)37-29(40)41/h10-13,19-20H,6-9,14-15H2,1-5H3,(H,33,37)(H,34,36)(H,35,42)(H,40,41)/t19-,20+/m1/s1
InChIKeyDWDVANXQGIROEB-UXHICEINSA-N
XLogP5.86
TPSA164.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid (CID 87320342) is [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid is COc1ccc(CN2Cc3c(F)c(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(-c4cnc(NC(=O)O)s4)c3C2=O)c(OC)c1.
What is the InChIKey of [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is DWDVANXQGIROEB-UXHICEINSA-N. The full InChI is InChI=1S/C31H37FN6O7S/c1-31(2,3)45-30(42)35-20-9-7-6-8-19(20)34-26-24(32)18-15-38(14-16-10-11-17(43-4)12-21(16)44-5)27(39)23(18)25(36-26)22-13-33-28(46-22)37-29(40)41/h10-13,19-20H,6-9,14-15H2,1-5H3,(H,33,37)(H,34,36)(H,35,42)(H,40,41)/t19-,20+/m1/s1.
What are the key properties of [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid?
[5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 656.74 g/mol, XLogP of 5.86, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(2,4-dimethoxyphenyl)methyl]-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridin-4-yl]-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 87320342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).