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

C30H26ClF3N6O3 — CID 148712600

IUPAC(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCCc1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2nccc(C#N)n2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H26ClF3N6O3/c1-2-17-11-18(32)13-21(12-17)39(28(43)24-7-8-25(41)40(24)29-36-10-9-19(16-35)38-29)26(22-5-3-4-6-23(22)31)27(42)37-20-14-30(33,34)15-20/h3-6,9-13,20,24,26H,2,7-8,14-15H2,1H3,(H,37,42)/t24-,26?/m0/s1
InChIKeyNXNACVAKDPZQSF-QSAPEBAKSA-N
MW611.02 g/mol
LogP4.89
Rot. Bonds8

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

(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 148712600) has the molecular formula C30H26ClF3N6O3 and a molecular weight of 611.02 g/mol. Its IUPAC name is (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID148712600
Molecular FormulaC30H26ClF3N6O3
Molecular Weight611.02 g/mol
Exact Mass610.17
IUPAC Name(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
SMILESCCc1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2nccc(C#N)n2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C30H26ClF3N6O3/c1-2-17-11-18(32)13-21(12-17)39(28(43)24-7-8-25(41)40(24)29-36-10-9-19(16-35)38-29)26(22-5-3-4-6-23(22)31)27(42)37-20-14-30(33,34)15-20/h3-6,9-13,20,24,26H,2,7-8,14-15H2,1H3,(H,37,42)/t24-,26?/m0/s1
InChIKeyNXNACVAKDPZQSF-QSAPEBAKSA-N
XLogP4.89
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.02
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-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-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 148712600) is (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is CCc1cc(F)cc(N(C(=O)[C@@H]2CCC(=O)N2c2nccc(C#N)n2)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-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NXNACVAKDPZQSF-QSAPEBAKSA-N. The full InChI is InChI=1S/C30H26ClF3N6O3/c1-2-17-11-18(32)13-21(12-17)39(28(43)24-7-8-25(41)40(24)29-36-10-9-19(16-35)38-29)26(22-5-3-4-6-23(22)31)27(42)37-20-14-30(33,34)15-20/h3-6,9-13,20,24,26H,2,7-8,14-15H2,1H3,(H,37,42)/t24-,26?/m0/s1.
What are the key properties of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 611.02 g/mol, XLogP of 4.89, 8 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-cyanopyrimidin-2-yl)-N-(3-ethyl-5-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 148712600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).