cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

C38H35F2N7O3 — CID 167023077

IUPACcis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1nccc(C)c1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2n1CCn1c(-c2ccccc2C)c(F)c2cnc(NC(=O)C3CC3)cc21
InChIInChI=1S/C38H35F2N7O3/c1-20-6-4-5-7-24(20)35-34(40)26-18-42-32(44-36(48)22-8-9-22)17-28(26)47(35)13-12-46-29(33-21(2)10-11-41-38(33)50-3)14-23-15-31(43-19-30(23)46)45-37(49)25-16-27(25)39/h4-7,10-11,14-15,17-19,22,25,27H,8-9,12-13,16H2,1-3H3,(H,42,44,48)(H,43,45,49)/t25-,27+/m1/s1
InChIKeyVMAWHPGMCYWZNC-VPUSJEBWSA-N
MW675.74 g/mol
LogP7.22
Rot. Bonds10

About cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 167023077) has the molecular formula C38H35F2N7O3 and a molecular weight of 675.74 g/mol. Its IUPAC name is cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID167023077
Molecular FormulaC38H35F2N7O3
Molecular Weight675.74 g/mol
Exact Mass675.28
IUPAC Namecis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1nccc(C)c1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2n1CCn1c(-c2ccccc2C)c(F)c2cnc(NC(=O)C3CC3)cc21
InChIInChI=1S/C38H35F2N7O3/c1-20-6-4-5-7-24(20)35-34(40)26-18-42-32(44-36(48)22-8-9-22)17-28(26)47(35)13-12-46-29(33-21(2)10-11-41-38(33)50-3)14-23-15-31(43-19-30(23)46)45-37(49)25-16-27(25)39/h4-7,10-11,14-15,17-19,22,25,27H,8-9,12-13,16H2,1-3H3,(H,42,44,48)(H,43,45,49)/t25-,27+/m1/s1
InChIKeyVMAWHPGMCYWZNC-VPUSJEBWSA-N
XLogP7.22
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide (CID 167023077) is cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is COc1nccc(C)c1-c1cc2cc(NC(=O)[C@@H]3C[C@@H]3F)ncc2n1CCn1c(-c2ccccc2C)c(F)c2cnc(NC(=O)C3CC3)cc21.
What is the InChIKey of cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is VMAWHPGMCYWZNC-VPUSJEBWSA-N. The full InChI is InChI=1S/C38H35F2N7O3/c1-20-6-4-5-7-24(20)35-34(40)26-18-42-32(44-36(48)22-8-9-22)17-28(26)47(35)13-12-46-29(33-21(2)10-11-41-38(33)50-3)14-23-15-31(43-19-30(23)46)45-37(49)25-16-27(25)39/h4-7,10-11,14-15,17-19,22,25,27H,8-9,12-13,16H2,1-3H3,(H,42,44,48)(H,43,45,49)/t25-,27+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 675.74 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[1-[2-[6-(cyclopropanecarbonylamino)-3-fluoro-2-(2-methylphenyl)pyrrolo[3,2-c]pyridin-1-yl]ethyl]-2-(2-methoxy-4-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 167023077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).