N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide

C31H27ClF2N6O4 — CID 123603711

IUPACN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cccc(OC3CC3)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C31H27ClF2N6O4/c32-24-7-2-1-6-23(24)27(28(42)37-19-15-31(33,34)16-19)39(20-4-3-5-22(14-20)44-21-8-9-21)29(43)25-10-11-26(41)40(25)30-36-13-12-18(17-35)38-30/h1-7,12-14,19,21,25,27H,8-11,15-16H2,(H,37,42)
InChIKeyLCKHBSJSTWNGHH-UHFFFAOYSA-N
MW621.04 g/mol
LogP4.73
Rot. Bonds9

About N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123603711) has the molecular formula C31H27ClF2N6O4 and a molecular weight of 621.04 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID123603711
Molecular FormulaC31H27ClF2N6O4
Molecular Weight621.04 g/mol
Exact Mass620.18
IUPAC NameN-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cccc(OC3CC3)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C31H27ClF2N6O4/c32-24-7-2-1-6-23(24)27(28(42)37-19-15-31(33,34)16-19)39(20-4-3-5-22(14-20)44-21-8-9-21)29(43)25-10-11-26(41)40(25)30-36-13-12-18(17-35)38-30/h1-7,12-14,19,21,25,27H,8-11,15-16H2,(H,37,42)
InChIKeyLCKHBSJSTWNGHH-UHFFFAOYSA-N
XLogP4.73
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.04
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide (CID 123603711) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cccc(OC3CC3)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LCKHBSJSTWNGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF2N6O4/c32-24-7-2-1-6-23(24)27(28(42)37-19-15-31(33,34)16-19)39(20-4-3-5-22(14-20)44-21-8-9-21)29(43)25-10-11-26(41)40(25)30-36-13-12-18(17-35)38-30/h1-7,12-14,19,21,25,27H,8-11,15-16H2,(H,37,42).
What are the key properties of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide?
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 621.04 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-cyclopropyloxyphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123603711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).