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

C31H28ClF2N5O5 — CID 71656857

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(OCCO)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C31H28ClF2N5O5/c32-24-7-2-1-6-23(24)28(29(42)37-20-16-31(33,34)17-20)38(21-4-3-5-22(15-21)44-13-12-40)30(43)25-8-9-27(41)39(25)26-14-19(18-35)10-11-36-26/h1-7,10-11,14-15,20,25,28,40H,8-9,12-13,16-17H2,(H,37,42)/t25-,28-/m0/s1
InChIKeyLIPHIEXIZBAWHI-LSYYVWMOSA-N
MW624.04 g/mol
LogP4.16
Rot. Bonds10

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 71656857) has the molecular formula C31H28ClF2N5O5 and a molecular weight of 624.04 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID71656857
Molecular FormulaC31H28ClF2N5O5
Molecular Weight624.04 g/mol
Exact Mass623.17
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESN#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(OCCO)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIInChI=1S/C31H28ClF2N5O5/c32-24-7-2-1-6-23(24)28(29(42)37-20-16-31(33,34)17-20)38(21-4-3-5-22(15-21)44-13-12-40)30(43)25-8-9-27(41)39(25)26-14-19(18-35)10-11-36-26/h1-7,10-11,14-15,20,25,28,40H,8-9,12-13,16-17H2,(H,37,42)/t25-,28-/m0/s1
InChIKeyLIPHIEXIZBAWHI-LSYYVWMOSA-N
XLogP4.16
TPSA135.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.04
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)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-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 71656857) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)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-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(OCCO)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is LIPHIEXIZBAWHI-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H28ClF2N5O5/c32-24-7-2-1-6-23(24)28(29(42)37-20-16-31(33,34)17-20)38(21-4-3-5-22(15-21)44-13-12-40)30(43)25-8-9-27(41)39(25)26-14-19(18-35)10-11-36-26/h1-7,10-11,14-15,20,25,28,40H,8-9,12-13,16-17H2,(H,37,42)/t25-,28-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 624.04 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 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-cyano-2-pyridinyl)-N-[3-(2-hydroxyethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71656857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).