(2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide

C27H26F2N6O3 — CID 90420743

IUPAC(2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(CC(=O)N4CCC[C@H]4C(N)=O)CC3)c(C#N)c12
InChIInChI=1S/C27H26F2N6O3/c1-38-21-5-4-16(28)11-17(21)23-19(29)13-32-27-24(23)18(12-30)25(33-27)15-6-9-34(10-7-15)14-22(36)35-8-2-3-20(35)26(31)37/h4-6,11,13,20H,2-3,7-10,14H2,1H3,(H2,31,37)(H,32,33)/t20-/m0/s1
InChIKeyUJEDRLIFWABEQA-FQEVSTJZSA-N
MW520.54 g/mol
LogP2.95
Rot. Bonds6

About (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 90420743) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID90420743
Molecular FormulaC27H26F2N6O3
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC Name(2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(CC(=O)N4CCC[C@H]4C(N)=O)CC3)c(C#N)c12
InChIInChI=1S/C27H26F2N6O3/c1-38-21-5-4-16(28)11-17(21)23-19(29)13-32-27-24(23)18(12-30)25(33-27)15-6-9-34(10-7-15)14-22(36)35-8-2-3-20(35)26(31)37/h4-6,11,13,20H,2-3,7-10,14H2,1H3,(H2,31,37)(H,32,33)/t20-/m0/s1
InChIKeyUJEDRLIFWABEQA-FQEVSTJZSA-N
XLogP2.95
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
CID 90412031
5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 90413204
(2S)-1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 90420347
2-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 118274467
2-[4-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide
CID 118897199
2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 90412618
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepin-1-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 90419978
methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 139208113
5-chloro-2-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90412344
5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 90419558
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 90420458
4-[4-(4,16-difluoro-8-methyl-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaen-11-yl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexane-1-carboxylic acid
CID 118274127

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 90420743) is (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(CC(=O)N4CCC[C@H]4C(N)=O)CC3)c(C#N)c12.
What is the InChIKey of (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is UJEDRLIFWABEQA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-38-21-5-4-16(28)11-17(21)23-19(29)13-32-27-24(23)18(12-30)25(33-27)15-6-9-34(10-7-15)14-22(36)35-8-2-3-20(35)26(31)37/h4-6,11,13,20H,2-3,7-10,14H2,1H3,(H2,31,37)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-[3-cyano-5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90420743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).