(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C28H34F2N4O3 — CID 24857439

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(C(=O)c2ccc(F)cc2)c1F)C1CCCCC1
InChIInChI=1S/C28H34F2N4O3/c1-17(31-2)27(36)33-24(18-7-4-3-5-8-18)28(37)34-16-6-9-22(34)21-14-15-32-25(23(21)30)26(35)19-10-12-20(29)13-11-19/h10-15,17-18,22,24,31H,3-9,16H2,1-2H3,(H,33,36)/t17-,22-,24-/m0/s1
InChIKeyNFXXQKYLVUZHNH-OWSXEPHWSA-N
MW512.60 g/mol
LogP3.93
Rot. Bonds8

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 24857439) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID24857439
Molecular FormulaC28H34F2N4O3
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(C(=O)c2ccc(F)cc2)c1F)C1CCCCC1
InChIInChI=1S/C28H34F2N4O3/c1-17(31-2)27(36)33-24(18-7-4-3-5-8-18)28(37)34-16-6-9-22(34)21-14-15-32-25(23(21)30)26(35)19-10-12-20(29)13-11-19/h10-15,17-18,22,24,31H,3-9,16H2,1-2H3,(H,33,36)/t17-,22-,24-/m0/s1
InChIKeyNFXXQKYLVUZHNH-OWSXEPHWSA-N
XLogP3.93
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 24857439) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccnc(C(=O)c2ccc(F)cc2)c1F)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is NFXXQKYLVUZHNH-OWSXEPHWSA-N. The full InChI is InChI=1S/C28H34F2N4O3/c1-17(31-2)27(36)33-24(18-7-4-3-5-8-18)28(37)34-16-6-9-22(34)21-14-15-32-25(23(21)30)26(35)19-10-12-20(29)13-11-19/h10-15,17-18,22,24,31H,3-9,16H2,1-2H3,(H,33,36)/t17-,22-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 512.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[3-fluoro-2-(4-fluorobenzoyl)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 24857439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).