cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

C37H34FN7O4 — CID 163252825

IUPACcis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccccc1-c1c(Cn2c(-c3cccnc3OC)cc3cnc(NC(=O)C4CC4)cc32)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2n1C
InChIInChI=1S/C37H34FN7O4/c1-44-29-16-33(43-36(47)24-14-27(24)38)41-18-25(29)26(34(44)23-7-4-5-9-31(23)48-2)19-45-28-15-32(42-35(46)20-10-11-20)40-17-21(28)13-30(45)22-8-6-12-39-37(22)49-3/h4-9,12-13,15-18,20,24,27H,10-11,14,19H2,1-3H3,(H,40,42,46)(H,41,43,47)/t24-,27+/m1/s1
InChIKeyYFOQPAKXYFZPCV-SQHAQQRYSA-N
MW659.72 g/mol
LogP6.36
Rot. Bonds10

About cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163252825) has the molecular formula C37H34FN7O4 and a molecular weight of 659.72 g/mol. Its IUPAC name is cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163252825
Molecular FormulaC37H34FN7O4
Molecular Weight659.72 g/mol
Exact Mass659.27
IUPAC Namecis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccccc1-c1c(Cn2c(-c3cccnc3OC)cc3cnc(NC(=O)C4CC4)cc32)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2n1C
InChIInChI=1S/C37H34FN7O4/c1-44-29-16-33(43-36(47)24-14-27(24)38)41-18-25(29)26(34(44)23-7-4-5-9-31(23)48-2)19-45-28-15-32(42-35(46)20-10-11-20)40-17-21(28)13-30(45)22-8-6-12-39-37(22)49-3/h4-9,12-13,15-18,20,24,27H,10-11,14,19H2,1-3H3,(H,40,42,46)(H,41,43,47)/t24-,27+/m1/s1
InChIKeyYFOQPAKXYFZPCV-SQHAQQRYSA-N
XLogP6.36
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.72
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 163252825) is cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is COc1ccccc1-c1c(Cn2c(-c3cccnc3OC)cc3cnc(NC(=O)C4CC4)cc32)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2n1C.
What is the InChIKey of cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is YFOQPAKXYFZPCV-SQHAQQRYSA-N. The full InChI is InChI=1S/C37H34FN7O4/c1-44-29-16-33(43-36(47)24-14-27(24)38)41-18-25(29)26(34(44)23-7-4-5-9-31(23)48-2)19-45-28-15-32(42-35(46)20-10-11-20)40-17-21(28)13-30(45)22-8-6-12-39-37(22)49-3/h4-9,12-13,15-18,20,24,27H,10-11,14,19H2,1-3H3,(H,40,42,46)(H,41,43,47)/t24-,27+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 659.72 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[3-[[6-(cyclopropanecarbonylamino)-2-(2-methoxy-3-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-(2-methoxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163252825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).