(2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

C29H24F3N5O3 — CID 175019559

IUPAC(2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1
InChIInChI=1S/C29H24F3N5O3/c30-20-7-4-8-22(14-20)36(26(19-5-2-1-3-6-19)27(39)35-21-15-29(31,32)16-21)28(40)23-9-10-25(38)37(23)24-13-18(17-33)11-12-34-24/h1-8,11-14,21,23,26H,9-10,15-16H2,(H,35,39)/t23-,26?/m0/s1
InChIKeyRLORRIOOVFASIB-ZZHFZYNASA-N
MW547.54 g/mol
LogP4.28
Rot. Bonds7

About (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

(2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 175019559) has the molecular formula C29H24F3N5O3 and a molecular weight of 547.54 g/mol. Its IUPAC name is (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID175019559
Molecular FormulaC29H24F3N5O3
Molecular Weight547.54 g/mol
Exact Mass547.18
IUPAC Name(2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1
InChIInChI=1S/C29H24F3N5O3/c30-20-7-4-8-22(14-20)36(26(19-5-2-1-3-6-19)27(39)35-21-15-29(31,32)16-21)28(40)23-9-10-25(38)37(23)24-13-18(17-33)11-12-34-24/h1-8,11-14,21,23,26H,9-10,15-16H2,(H,35,39)/t23-,26?/m0/s1
InChIKeyRLORRIOOVFASIB-ZZHFZYNASA-N
XLogP4.28
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 175019559) is (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1.
What is the InChIKey of (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is RLORRIOOVFASIB-ZZHFZYNASA-N. The full InChI is InChI=1S/C29H24F3N5O3/c30-20-7-4-8-22(14-20)36(26(19-5-2-1-3-6-19)27(39)35-21-15-29(31,32)16-21)28(40)23-9-10-25(38)37(23)24-13-18(17-33)11-12-34-24/h1-8,11-14,21,23,26H,9-10,15-16H2,(H,35,39)/t23-,26?/m0/s1.
What are the key properties of (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 547.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 175019559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).