(3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide

C28H23F5N4O3 — CID 170416775

IUPAC(3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide
SMILESCc1c(Oc2ncc(C(F)(F)F)c(C)c2-c2cc(=O)c3c(N4CC[C@H](C(N)=O)C4)cccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C28H23F5N4O3/c1-13-16(28(31,32)33)11-35-27(40-22-7-6-17(29)25(30)14(22)2)23(13)19-10-21(38)24-18(36-19)4-3-5-20(24)37-9-8-15(12-37)26(34)39/h3-7,10-11,15H,8-9,12H2,1-2H3,(H2,34,39)(H,36,38)/t15-/m0/s1
InChIKeyBTXNUIXJCHGPJV-HNNXBMFYSA-N
MW558.51 g/mol
LogP5.61
Rot. Bonds5

About (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide

(3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide (PubChem CID 170416775) has the molecular formula C28H23F5N4O3 and a molecular weight of 558.51 g/mol. Its IUPAC name is (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide
PubChem CID170416775
Molecular FormulaC28H23F5N4O3
Molecular Weight558.51 g/mol
Exact Mass558.17
IUPAC Name(3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide
SMILESCc1c(Oc2ncc(C(F)(F)F)c(C)c2-c2cc(=O)c3c(N4CC[C@H](C(N)=O)C4)cccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C28H23F5N4O3/c1-13-16(28(31,32)33)11-35-27(40-22-7-6-17(29)25(30)14(22)2)23(13)19-10-21(38)24-18(36-19)4-3-5-20(24)37-9-8-15(12-37)26(34)39/h3-7,10-11,15H,8-9,12H2,1-2H3,(H2,34,39)(H,36,38)/t15-/m0/s1
InChIKeyBTXNUIXJCHGPJV-HNNXBMFYSA-N
XLogP5.61
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide (CID 170416775) is (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide is Cc1c(Oc2ncc(C(F)(F)F)c(C)c2-c2cc(=O)c3c(N4CC[C@H](C(N)=O)C4)cccc3[nH]2)ccc(F)c1F.
What is the InChIKey of (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is BTXNUIXJCHGPJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H23F5N4O3/c1-13-16(28(31,32)33)11-35-27(40-22-7-6-17(29)25(30)14(22)2)23(13)19-10-21(38)24-18(36-19)4-3-5-20(24)37-9-8-15(12-37)26(34)39/h3-7,10-11,15H,8-9,12H2,1-2H3,(H2,34,39)(H,36,38)/t15-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide?
(3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 558.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-oxo-1H-quinolin-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 170416775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).