5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide

C29H31F2N3O3 — CID 127053929

IUPAC5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(CN3CCCC3=O)cc2)cn1C(C)C
InChIInChI=1S/C29H31F2N3O3/c1-18(2)34-17-24(27(36)26(19(34)3)22-6-4-7-23(14-22)28(30)31)29(37)32-15-20-9-11-21(12-10-20)16-33-13-5-8-25(33)35/h4,6-7,9-12,14,17-18,28H,5,8,13,15-16H2,1-3H3,(H,32,37)
InChIKeyKLZWGEGERUJOLN-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.39
Rot. Bonds8

About 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide

5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 127053929) has the molecular formula C29H31F2N3O3 and a molecular weight of 507.58 g/mol. Its IUPAC name is 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide
PubChem CID127053929
Molecular FormulaC29H31F2N3O3
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Name5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide
SMILESCc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(CN3CCCC3=O)cc2)cn1C(C)C
InChIInChI=1S/C29H31F2N3O3/c1-18(2)34-17-24(27(36)26(19(34)3)22-6-4-7-23(14-22)28(30)31)29(37)32-15-20-9-11-21(12-10-20)16-33-13-5-8-25(33)35/h4,6-7,9-12,14,17-18,28H,5,8,13,15-16H2,1-3H3,(H,32,37)
InChIKeyKLZWGEGERUJOLN-UHFFFAOYSA-N
XLogP5.39
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide (CID 127053929) is 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide is Cc1c(-c2cccc(C(F)F)c2)c(=O)c(C(=O)NCc2ccc(CN3CCCC3=O)cc2)cn1C(C)C.
What is the InChIKey of 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide?
The InChIKey is KLZWGEGERUJOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O3/c1-18(2)34-17-24(27(36)26(19(34)3)22-6-4-7-23(14-22)28(30)31)29(37)32-15-20-9-11-21(12-10-20)16-33-13-5-8-25(33)35/h4,6-7,9-12,14,17-18,28H,5,8,13,15-16H2,1-3H3,(H,32,37).
What are the key properties of 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide?
5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 507.58 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 127053929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).