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

C34H44FN5O2 — CID 167205347

IUPAC1-[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
SMILESCC(=O)N1CCC(CN2CC[C@@H](Cc3cn(-c4ccc(F)cc4C(=O)N4[C@H](C)CC[C@H]4C)c4cncc(C)c34)C2)CC1
InChIInChI=1S/C34H44FN5O2/c1-22-17-36-18-32-33(22)28(15-27-9-12-37(20-27)19-26-10-13-38(14-11-26)25(4)41)21-39(32)31-8-7-29(35)16-30(31)34(42)40-23(2)5-6-24(40)3/h7-8,16-18,21,23-24,26-27H,5-6,9-15,19-20H2,1-4H3/t23-,24-,27+/m1/s1
InChIKeyYANZYSFAMXVRTQ-OASJLCFRSA-N
MW573.76 g/mol
LogP5.61
Rot. Bonds6

About 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

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 (PubChem CID 167205347) has the molecular formula C34H44FN5O2 and a molecular weight of 573.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167205347
Molecular FormulaC34H44FN5O2
Molecular Weight573.76 g/mol
Exact Mass573.35
IUPAC Name1-[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
SMILESCC(=O)N1CCC(CN2CC[C@@H](Cc3cn(-c4ccc(F)cc4C(=O)N4[C@H](C)CC[C@H]4C)c4cncc(C)c34)C2)CC1
InChIInChI=1S/C34H44FN5O2/c1-22-17-36-18-32-33(22)28(15-27-9-12-37(20-27)19-26-10-13-38(14-11-26)25(4)41)21-39(32)31-8-7-29(35)16-30(31)34(42)40-23(2)5-6-24(40)3/h7-8,16-18,21,23-24,26-27H,5-6,9-15,19-20H2,1-4H3/t23-,24-,27+/m1/s1
InChIKeyYANZYSFAMXVRTQ-OASJLCFRSA-N
XLogP5.61
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
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
[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
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
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
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
2-[3-[[(3S,5S)-1-[(1-acetylpiperidin-4-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204788
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
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
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
2-[3-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204601
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(CN2CC[C@@H](Cc3cn(-c4ccc(F)cc4C(=O)N4[C@H](C)CC[C@H]4C)c4cncc(C)c34)C2)CC1.
What is the InChIKey of 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?
The InChIKey is YANZYSFAMXVRTQ-OASJLCFRSA-N. The full InChI is InChI=1S/C34H44FN5O2/c1-22-17-36-18-32-33(22)28(15-27-9-12-37(20-27)19-26-10-13-38(14-11-26)25(4)41)21-39(32)31-8-7-29(35)16-30(31)34(42)40-23(2)5-6-24(40)3/h7-8,16-18,21,23-24,26-27H,5-6,9-15,19-20H2,1-4H3/t23-,24-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 573.76 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167205347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).