4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide

C32H37FN6O3 — CID 157442390

IUPAC4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide
SMILESCc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-c3ncccn3)cc2)C(=O)N2CCC(F)(C(N)=O)CC2)cc1
InChIInChI=1S/C32H37FN6O3/c1-21-5-7-22(8-6-21)25-20-27(25)35-15-2-4-26(30(41)39-18-13-32(33,14-19-39)31(34)42)38-29(40)24-11-9-23(10-12-24)28-36-16-3-17-37-28/h3,5-12,16-17,25-27,35H,2,4,13-15,18-20H2,1H3,(H2,34,42)(H,38,40)/t25-,26-,27+/m0/s1
InChIKeyBWUDFCGWOWPBTN-GMQQYTKMSA-N
MW572.69 g/mol
LogP3.29
Rot. Bonds11

About 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide

4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide (PubChem CID 157442390) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide
PubChem CID157442390
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC Name4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide
SMILESCc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-c3ncccn3)cc2)C(=O)N2CCC(F)(C(N)=O)CC2)cc1
InChIInChI=1S/C32H37FN6O3/c1-21-5-7-22(8-6-21)25-20-27(25)35-15-2-4-26(30(41)39-18-13-32(33,14-19-39)31(34)42)38-29(40)24-11-9-23(10-12-24)28-36-16-3-17-37-28/h3,5-12,16-17,25-27,35H,2,4,13-15,18-20H2,1H3,(H2,34,42)(H,38,40)/t25-,26-,27+/m0/s1
InChIKeyBWUDFCGWOWPBTN-GMQQYTKMSA-N
XLogP3.29
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide?
The IUPAC name of 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide (CID 157442390) is 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide?
The canonical SMILES for 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide is Cc1ccc([C@@H]2C[C@H]2NCCC[C@H](NC(=O)c2ccc(-c3ncccn3)cc2)C(=O)N2CCC(F)(C(N)=O)CC2)cc1.
What is the InChIKey of 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide?
The InChIKey is BWUDFCGWOWPBTN-GMQQYTKMSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-21-5-7-22(8-6-21)25-20-27(25)35-15-2-4-26(30(41)39-18-13-32(33,14-19-39)31(34)42)38-29(40)24-11-9-23(10-12-24)28-36-16-3-17-37-28/h3,5-12,16-17,25-27,35H,2,4,13-15,18-20H2,1H3,(H2,34,42)(H,38,40)/t25-,26-,27+/m0/s1.
What are the key properties of 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide?
4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide has a molecular weight of 572.69 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(2S)-5-[[(1R,2S)-2-(4-methylphenyl)cyclopropyl]amino]-2-[(4-pyrimidin-2-ylbenzoyl)amino]pentanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 157442390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).