(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide

C31H33FN4O2 — CID 167188412

IUPAC(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2cnc3[nH]ccc3c2)c2ccccc2)cc1
InChIInChI=1S/C31H33FN4O2/c1-20(2)22-9-11-24(12-10-22)29(23-6-4-3-5-7-23)35-31(38)27-17-26(32)19-36(27)28(37)13-8-21-16-25-14-15-33-30(25)34-18-21/h3-7,9-12,14-16,18,20,26-27,29H,8,13,17,19H2,1-2H3,(H,33,34)(H,35,38)/t26-,27+,29+/m1/s1
InChIKeyPBQUMJGTJZPNDR-XQFUHLNNSA-N
MW512.63 g/mol
LogP5.46
Rot. Bonds8

About (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 167188412) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID167188412
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2cnc3[nH]ccc3c2)c2ccccc2)cc1
InChIInChI=1S/C31H33FN4O2/c1-20(2)22-9-11-24(12-10-22)29(23-6-4-3-5-7-23)35-31(38)27-17-26(32)19-36(27)28(37)13-8-21-16-25-14-15-33-30(25)34-18-21/h3-7,9-12,14-16,18,20,26-27,29H,8,13,17,19H2,1-2H3,(H,33,34)(H,35,38)/t26-,27+,29+/m1/s1
InChIKeyPBQUMJGTJZPNDR-XQFUHLNNSA-N
XLogP5.46
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide (CID 167188412) is (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CCc2cnc3[nH]ccc3c2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PBQUMJGTJZPNDR-XQFUHLNNSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-20(2)22-9-11-24(12-10-22)29(23-6-4-3-5-7-23)35-31(38)27-17-26(32)19-36(27)28(37)13-8-21-16-25-14-15-33-30(25)34-18-21/h3-7,9-12,14-16,18,20,26-27,29H,8,13,17,19H2,1-2H3,(H,33,34)(H,35,38)/t26-,27+,29+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 512.63 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).