(2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

C32H33FN4O2 — CID 165140656

IUPAC(2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc2c(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cn3)cccc2n1
InChIInChI=1S/C32H33FN4O2/c1-20(2)24-13-15-28(34-18-24)31(22-8-5-4-6-9-22)36-32(39)29-17-25(33)19-37(29)30(38)16-23-10-7-11-27-26(23)14-12-21(3)35-27/h4-15,18,20,25,29,31H,16-17,19H2,1-3H3,(H,36,39)/t25-,29+,31+/m1/s1
InChIKeyKAWYFXHIKRMWAS-IDTFQEBLSA-N
MW524.64 g/mol
LogP5.45
Rot. Bonds7

About (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140656) has the molecular formula C32H33FN4O2 and a molecular weight of 524.64 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140656
Molecular FormulaC32H33FN4O2
Molecular Weight524.64 g/mol
Exact Mass524.26
IUPAC Name(2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ccc2c(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cn3)cccc2n1
InChIInChI=1S/C32H33FN4O2/c1-20(2)24-13-15-28(34-18-24)31(22-8-5-4-6-9-22)36-32(39)29-17-25(33)19-37(29)30(38)16-23-10-7-11-27-26(23)14-12-21(3)35-27/h4-15,18,20,25,29,31H,16-17,19H2,1-3H3,(H,36,39)/t25-,29+,31+/m1/s1
InChIKeyKAWYFXHIKRMWAS-IDTFQEBLSA-N
XLogP5.45
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165140656) is (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc2c(CC(=O)N3C[C@H](F)C[C@H]3C(=O)N[C@@H](c3ccccc3)c3ccc(C(C)C)cn3)cccc2n1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is KAWYFXHIKRMWAS-IDTFQEBLSA-N. The full InChI is InChI=1S/C32H33FN4O2/c1-20(2)24-13-15-28(34-18-24)31(22-8-5-4-6-9-22)36-32(39)29-17-25(33)19-37(29)30(38)16-23-10-7-11-27-26(23)14-12-21(3)35-27/h4-15,18,20,25,29,31H,16-17,19H2,1-3H3,(H,36,39)/t25-,29+,31+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(2-methylquinolin-5-yl)acetyl]-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).