[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone

C31H39FN4O3 — CID 167204632

IUPAC[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
SMILESCc1cncc2c1c(C[C@@H]1CCN(CC3CCOCC3)C1)cn2-c1ccc(F)cc1C(=O)N1C[C@H](O)C[C@H]1C
InChIInChI=1S/C31H39FN4O3/c1-20-14-33-15-29-30(20)24(12-23-5-8-34(17-23)16-22-6-9-39-10-7-22)18-36(29)28-4-3-25(32)13-27(28)31(38)35-19-26(37)11-21(35)2/h3-4,13-15,18,21-23,26,37H,5-12,16-17,19H2,1-2H3/t21-,23+,26-/m1/s1
InChIKeyYMJMKRXBFHBZPR-VIICAESSSA-N
MW534.68 g/mol
LogP4.36
Rot. Bonds6

About [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone

[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone (PubChem CID 167204632) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
PubChem CID167204632
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Name[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone
SMILESCc1cncc2c1c(C[C@@H]1CCN(CC3CCOCC3)C1)cn2-c1ccc(F)cc1C(=O)N1C[C@H](O)C[C@H]1C
InChIInChI=1S/C31H39FN4O3/c1-20-14-33-15-29-30(20)24(12-23-5-8-34(17-23)16-22-6-9-39-10-7-22)18-36(29)28-4-3-25(32)13-27(28)31(38)35-19-26(37)11-21(35)2/h3-4,13-15,18,21-23,26,37H,5-12,16-17,19H2,1-2H3/t21-,23+,26-/m1/s1
InChIKeyYMJMKRXBFHBZPR-VIICAESSSA-N
XLogP4.36
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 170075950
1-[4-[[(3R)-3-[[1-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 167205347
methyl 5-fluoro-2-[3-[[(3R)-1-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]benzoate
CID 167204765
2-[3-[[(3R)-1-[[1-(2-cyano-2-methylpropanoyl)piperidin-4-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluorobenzoic acid
CID 167204392
1-[4-[[(3R)-3-[[1-[2-(4-azaspiro[2.4]heptane-4-carbonyl)-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 167204826
5-fluoro-N-methyl-2-[4-methyl-3-[[1-(oxolan-3-ylmethyl)azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167204373
5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 169016390
methyl 4-[[(3R)-3-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 167204437
2-[3-[[(3R)-1-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204384
5-fluoro-N-methyl-2-[4-methyl-3-[[(3R)-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167205290
tert-butyl 4-[[(3R)-3-[[1-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 167205073
tert-butyl (3S)-3-[[(3S)-3-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 167204374

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone (CID 167204632) is [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone is Cc1cncc2c1c(C[C@@H]1CCN(CC3CCOCC3)C1)cn2-c1ccc(F)cc1C(=O)N1C[C@H](O)C[C@H]1C.
What is the InChIKey of [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is YMJMKRXBFHBZPR-VIICAESSSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-20-14-33-15-29-30(20)24(12-23-5-8-34(17-23)16-22-6-9-39-10-7-22)18-36(29)28-4-3-25(32)13-27(28)31(38)35-19-26(37)11-21(35)2/h3-4,13-15,18,21-23,26,37H,5-12,16-17,19H2,1-2H3/t21-,23+,26-/m1/s1.
What are the key properties of [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone?
[5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 534.68 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[4-methyl-3-[[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]phenyl]-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 167204632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).