1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide

C28H29FN6O3 — CID 126623777

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide
SMILESCc1cccc(C[C@H](O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C28H29FN6O3/c1-16-4-3-5-21(33-16)10-26(36)25-9-20(29)13-35(25)27(37)15-34-14-23(28(30)38)22-8-18(6-7-24(22)34)19-11-31-17(2)32-12-19/h3-8,11-12,14,20,25-26,36H,9-10,13,15H2,1-2H3,(H2,30,38)/t20-,25+,26+/m1/s1
InChIKeyHIHOXRKIJLLENT-BQQUOAEZSA-N
MW516.58 g/mol
LogP2.75
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide (PubChem CID 126623777) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide
PubChem CID126623777
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide
SMILESCc1cccc(C[C@H](O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4cnc(C)nc4)ccc32)n1
InChIInChI=1S/C28H29FN6O3/c1-16-4-3-5-21(33-16)10-26(36)25-9-20(29)13-35(25)27(37)15-34-14-23(28(30)38)22-8-18(6-7-24(22)34)19-11-31-17(2)32-12-19/h3-8,11-12,14,20,25-26,36H,9-10,13,15H2,1-2H3,(H2,30,38)/t20-,25+,26+/m1/s1
InChIKeyHIHOXRKIJLLENT-BQQUOAEZSA-N
XLogP2.75
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide with MolForge

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Related Compounds

2-[1-[2-[[Ethyl(pyridine-2-carbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225801
N-[(1S,2S)-2-hydroxycyclohexyl]-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolo[3,2-b]pyridine-3-carboxamide
CID 127038319
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-4-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145983485
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methyl-4-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145985917
4-(4-Acetylpiperazin-1-yl)-1-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]indole-3-carboxamide
CID 50943277
3-hydroxy-2-phenyl-N-(5-{[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbonyl}pyridin-3-yl)propanamide
CID 70817581
N-[5-({7-[(1S)-2-hydroxy-1-methylethyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}carbonyl)pyridin-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 70817662
N-[5-[7-[(2R)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 90683726
N-[5-[2-amino-7-(1-hydroxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 90683734
N-[5-[7-[(2S)-1-hydroxypropan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-indazol-2-ylacetamide
CID 90683981
6-(5-fluoropyrrolo[2,3-b]pyridin-1-yl)-4-[[(2S)-1-hydroxypropan-2-yl]amino]-N-[4-(2-hydroxypropan-2-yl)cyclohexyl]pyridine-3-carboxamide
CID 118206572
US9796741, cmp No. 137
CID 118323536

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide (CID 126623777) is 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide is Cc1cccc(C[C@H](O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide?
The InChIKey is HIHOXRKIJLLENT-BQQUOAEZSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-16-4-3-5-21(33-16)10-26(36)25-9-20(29)13-35(25)27(37)15-34-14-23(28(30)38)22-8-18(6-7-24(22)34)19-11-31-17(2)32-12-19/h3-8,11-12,14,20,25-26,36H,9-10,13,15H2,1-2H3,(H2,30,38)/t20-,25+,26+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide is sourced from PubChem (CID 126623777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).