(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane

C30H30ClF3N4O4 — CID 159268298

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane
SMILESC.COc1cccc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C29H26ClF3N4O4.CH4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18;/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39);1H4/t22-,26-;/m0./s1
InChIKeyKXJPYVOZVNKBRS-QHTHEMFPSA-N
MW603.04 g/mol
LogP5.70
Rot. Bonds8

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane (PubChem CID 159268298) has the molecular formula C30H30ClF3N4O4 and a molecular weight of 603.04 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane
PubChem CID159268298
Molecular FormulaC30H30ClF3N4O4
Molecular Weight603.04 g/mol
Exact Mass602.19
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane
SMILESC.COc1cccc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIInChI=1S/C29H26ClF3N4O4.CH4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18;/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39);1H4/t22-,26-;/m0./s1
InChIKeyKXJPYVOZVNKBRS-QHTHEMFPSA-N
XLogP5.70
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.04
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane 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]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane (CID 159268298) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane is C.COc1cccc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(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]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane?
The InChIKey is KXJPYVOZVNKBRS-QHTHEMFPSA-N. The full InChI is InChI=1S/C29H26ClF3N4O4.CH4/c1-41-24-11-5-10-23(35-24)37-22(12-13-25(37)38)28(40)36(19-7-4-6-17(31)14-19)26(20-8-2-3-9-21(20)30)27(39)34-18-15-29(32,33)16-18;/h2-11,14,18,22,26H,12-13,15-16H2,1H3,(H,34,39);1H4/t22-,26-;/m0./s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane has a molecular weight of 603.04 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-(3-fluorophenyl)-1-(6-methoxy-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 159268298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).