(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide

C30H24ClF4N5O4 — CID 135209445

IUPAC(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(OC(F)F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H24ClF4N5O4/c31-22-7-2-1-6-21(22)26(27(42)38-18-14-30(34,35)15-18)39(19-4-3-5-20(13-19)44-29(32)33)28(43)23-8-9-25(41)40(23)24-12-17(16-36)10-11-37-24/h1-7,10-13,18,23,26,29H,8-9,14-15H2,(H,38,42)/t23-,26?/m0/s1
InChIKeyIQBNCPMUMOBIBD-ZZHFZYNASA-N
MW630.00 g/mol
LogP5.39
Rot. Bonds9

About (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 135209445) has the molecular formula C30H24ClF4N5O4 and a molecular weight of 630.00 g/mol. Its IUPAC name is (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID135209445
Molecular FormulaC30H24ClF4N5O4
Molecular Weight630.00 g/mol
Exact Mass629.15
IUPAC Name(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(OC(F)F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H24ClF4N5O4/c31-22-7-2-1-6-21(22)26(27(42)38-18-14-30(34,35)15-18)39(19-4-3-5-20(13-19)44-29(32)33)28(43)23-8-9-25(41)40(23)24-12-17(16-36)10-11-37-24/h1-7,10-13,18,23,26,29H,8-9,14-15H2,(H,38,42)/t23-,26?/m0/s1
InChIKeyIQBNCPMUMOBIBD-ZZHFZYNASA-N
XLogP5.39
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 135209445) is (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(OC(F)F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.
What is the InChIKey of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is IQBNCPMUMOBIBD-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H24ClF4N5O4/c31-22-7-2-1-6-21(22)26(27(42)38-18-14-30(34,35)15-18)39(19-4-3-5-20(13-19)44-29(32)33)28(43)23-8-9-25(41)40(23)24-12-17(16-36)10-11-37-24/h1-7,10-13,18,23,26,29H,8-9,14-15H2,(H,38,42)/t23-,26?/m0/s1.
What are the key properties of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 630.00 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 135209445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).