trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide

C19H16N4O2 — CID 163251756

IUPACtrans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1-c1c[nH]c2nc(NC(=O)[C@H]3C[C@H]3C#N)ccc12
InChIInChI=1S/C19H16N4O2/c1-25-16-5-3-2-4-12(16)15-10-21-18-13(15)6-7-17(22-18)23-19(24)14-8-11(14)9-20/h2-7,10-11,14H,8H2,1H3,(H2,21,22,23,24)/t11-,14-/m0/s1
InChIKeyCULAHJBJOLKFOI-FZMZJTMJSA-N
MW332.36 g/mol
LogP3.34
Rot. Bonds4

About trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide

trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 163251756) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
PubChem CID163251756
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Nametrans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1-c1c[nH]c2nc(NC(=O)[C@H]3C[C@H]3C#N)ccc12
InChIInChI=1S/C19H16N4O2/c1-25-16-5-3-2-4-12(16)15-10-21-18-13(15)6-7-17(22-18)23-19(24)14-8-11(14)9-20/h2-7,10-11,14H,8H2,1H3,(H2,21,22,23,24)/t11-,14-/m0/s1
InChIKeyCULAHJBJOLKFOI-FZMZJTMJSA-N
XLogP3.34
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethanol;N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163251075
N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
CID 163251725
cis-(1R,2R)-2-fluoro-N-[3-(2-fluoro-6-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251897
2-fluoro-N-[3-(2-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251350
N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;N,N-dimethylmethanamine
CID 163251016
N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethyl]cyclopropane-1-carboxamide
CID 163251051
2-fluoro-N-[3-(6-methoxy-1,3-benzoxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251506
cis-(1S,2S)-N-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[(4-ethylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
CID 163252122
1-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-3-[2-[1-(oxetan-3-yl)piperidin-4-yl]ethyl]urea
CID 163250710
N-[3-(2,4-dimethoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163251909
2-fluoro-N-[3-(7-fluoro-4-methoxy-3H-benzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251504
cis-(1S,2S)-2-fluoro-N-[3-(5-fluoro-2-methoxy-4-methyl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 163251817

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide (CID 163251756) is trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is COc1ccccc1-c1c[nH]c2nc(NC(=O)[C@H]3C[C@H]3C#N)ccc12.
What is the InChIKey of trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is CULAHJBJOLKFOI-FZMZJTMJSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-16-5-3-2-4-12(16)15-10-21-18-13(15)6-7-17(22-18)23-19(24)14-8-11(14)9-20/h2-7,10-11,14H,8H2,1H3,(H2,21,22,23,24)/t11-,14-/m0/s1.
What are the key properties of trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide?
trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-cyano-N-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163251756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).