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

C36H46FN5O3 — CID 167204826

IUPAC1-[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
SMILESCc1cncc2c1c(C[C@@H]1CCN(CC3CCN(C(=O)C(C)(C)O)CC3)C1)cn2-c1ccc(F)cc1C(=O)N1CCCC12CC2
InChIInChI=1S/C36H46FN5O3/c1-24-19-38-20-31-32(24)27(17-26-7-14-39(22-26)21-25-8-15-40(16-9-25)34(44)35(2,3)45)23-41(31)30-6-5-28(37)18-29(30)33(43)42-13-4-10-36(42)11-12-36/h5-6,18-20,23,25-26,45H,4,7-17,21-22H2,1-3H3/t26-/m0/s1
InChIKeyWYVTUPBIUZHTTC-SANMLTNESA-N
MW615.79 g/mol
LogP5.12
Rot. Bonds7

About 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

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 (PubChem CID 167204826) has the molecular formula C36H46FN5O3 and a molecular weight of 615.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167204826
Molecular FormulaC36H46FN5O3
Molecular Weight615.79 g/mol
Exact Mass615.36
IUPAC Name1-[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
SMILESCc1cncc2c1c(C[C@@H]1CCN(CC3CCN(C(=O)C(C)(C)O)CC3)C1)cn2-c1ccc(F)cc1C(=O)N1CCCC12CC2
InChIInChI=1S/C36H46FN5O3/c1-24-19-38-20-31-32(24)27(17-26-7-14-39(22-26)21-25-8-15-40(16-9-25)34(44)35(2,3)45)23-41(31)30-6-5-28(37)18-29(30)33(43)42-13-4-10-36(42)11-12-36/h5-6,18-20,23,25-26,45H,4,7-17,21-22H2,1-3H3/t26-/m0/s1
InChIKeyWYVTUPBIUZHTTC-SANMLTNESA-N
XLogP5.12
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
[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
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
5-fluoro-2-[3-[[1-[[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
CID 167204995
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
[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
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
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
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-[[(3S)-3-[[4-ethyl-1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 167205201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cncc2c1c(C[C@@H]1CCN(CC3CCN(C(=O)C(C)(C)O)CC3)C1)cn2-c1ccc(F)cc1C(=O)N1CCCC12CC2.
What is the InChIKey of 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?
The InChIKey is WYVTUPBIUZHTTC-SANMLTNESA-N. The full InChI is InChI=1S/C36H46FN5O3/c1-24-19-38-20-31-32(24)27(17-26-7-14-39(22-26)21-25-8-15-40(16-9-25)34(44)35(2,3)45)23-41(31)30-6-5-28(37)18-29(30)33(43)42-13-4-10-36(42)11-12-36/h5-6,18-20,23,25-26,45H,4,7-17,21-22H2,1-3H3/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 615.79 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167204826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).