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

C29H23ClF4N6O4 — CID 71657135

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(OC(F)F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C29H23ClF4N6O4/c30-21-7-2-1-6-20(21)24(25(42)37-17-13-29(33,34)14-17)39(18-4-3-5-19(12-18)44-27(31)32)26(43)22-8-9-23(41)40(22)28-36-11-10-16(15-35)38-28/h1-7,10-12,17,22,24,27H,8-9,13-14H2,(H,37,42)/t22-,24-/m0/s1
InChIKeyGZRVPCGRUARFDO-UPVQGACJSA-N
MW630.99 g/mol
LogP4.79
Rot. Bonds9

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 71657135) has the molecular formula C29H23ClF4N6O4 and a molecular weight of 630.99 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID71657135
Molecular FormulaC29H23ClF4N6O4
Molecular Weight630.99 g/mol
Exact Mass630.14
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(OC(F)F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C29H23ClF4N6O4/c30-21-7-2-1-6-20(21)24(25(42)37-17-13-29(33,34)14-17)39(18-4-3-5-19(12-18)44-27(31)32)26(43)22-8-9-23(41)40(22)28-36-11-10-16(15-35)38-28/h1-7,10-12,17,22,24,27H,8-9,13-14H2,(H,37,42)/t22-,24-/m0/s1
InChIKeyGZRVPCGRUARFDO-UPVQGACJSA-N
XLogP4.79
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.99
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-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-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 71657135) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-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@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is GZRVPCGRUARFDO-UPVQGACJSA-N. The full InChI is InChI=1S/C29H23ClF4N6O4/c30-21-7-2-1-6-20(21)24(25(42)37-17-13-29(33,34)14-17)39(18-4-3-5-19(12-18)44-27(31)32)26(43)22-8-9-23(41)40(22)28-36-11-10-16(15-35)38-28/h1-7,10-12,17,22,24,27H,8-9,13-14H2,(H,37,42)/t22-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 630.99 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-[3-(difluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71657135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).