N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide

C28H21F4N7O — CID 141269429

IUPACN-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1)c1[nH]c(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C28H21F4N7O/c29-19-8-4-7-18(13-19)26-37-36-24-16-38(11-12-39(24)26)23-10-9-20(15-33-23)34-27(40)25-21(28(30,31)32)14-22(35-25)17-5-2-1-3-6-17/h1-10,13-15,35H,11-12,16H2,(H,34,40)
InChIKeyRGPKQDDWRNMBAT-UHFFFAOYSA-N
MW547.52 g/mol
LogP5.77
Rot. Bonds5

About N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide

N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide (PubChem CID 141269429) has the molecular formula C28H21F4N7O and a molecular weight of 547.52 g/mol. Its IUPAC name is N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide
PubChem CID141269429
Molecular FormulaC28H21F4N7O
Molecular Weight547.52 g/mol
Exact Mass547.17
IUPAC NameN-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1)c1[nH]c(-c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C28H21F4N7O/c29-19-8-4-7-18(13-19)26-37-36-24-16-38(11-12-39(24)26)23-10-9-20(15-33-23)34-27(40)25-21(28(30,31)32)14-22(35-25)17-5-2-1-3-6-17/h1-10,13-15,35H,11-12,16H2,(H,34,40)
InChIKeyRGPKQDDWRNMBAT-UHFFFAOYSA-N
XLogP5.77
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

N-[6-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide
CID 141269422
N-[6-(4-fluoro-4-phenylpiperidin-1-yl)-3-pyridinyl]-5-phenyl-2-(trifluoromethyl)-1H-pyrrole-3-carboxamide
CID 141269414
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 46041909
3-fluoro-N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014415
6-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-prop-2-enylpyridine-3-carboxamide
CID 133327677
N-[6-(4-benzylpiperidin-1-yl)-3-pyridinyl]-3-fluorobenzamide
CID 113015460
N-[6-[4-[(2,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857690
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731
N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
2-[[4-[5-[[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid
CID 52917038
N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxamide
CID 67412260
N-[6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-(trifluoromethyl)benzamide
CID 42857478

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide (CID 141269429) is N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide is O=C(Nc1ccc(N2CCn3c(nnc3-c3cccc(F)c3)C2)nc1)c1[nH]c(-c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is RGPKQDDWRNMBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N7O/c29-19-8-4-7-18(13-19)26-37-36-24-16-38(11-12-39(24)26)23-10-9-20(15-33-23)34-27(40)25-21(28(30,31)32)14-22(35-25)17-5-2-1-3-6-17/h1-10,13-15,35H,11-12,16H2,(H,34,40).
What are the key properties of N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide?
N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 547.52 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(3-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-5-phenyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 141269429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).