2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide

C28H26ClF3N10O5 — CID 142564345

IUPAC2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide
SMILESO=C1CN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ncccc2C(=O)NC2CC2)CCN1
InChIInChI=1S/C28H26ClF3N10O5/c29-16-5-3-15(4-6-16)22-38-41(27(47)40(22)12-19(43)28(30,31)32)13-20-36-24(26(46)39-11-10-33-21(44)14-39)42(37-20)23-18(2-1-9-34-23)25(45)35-17-7-8-17/h1-6,9,17,19,43H,7-8,10-14H2,(H,33,44)(H,35,45)/t19-/m0/s1
InChIKeyIBPHSEKZPBUEQU-IBGZPJMESA-N
MW675.03 g/mol
LogP0.78
Rot. Bonds9

About 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide (PubChem CID 142564345) has the molecular formula C28H26ClF3N10O5 and a molecular weight of 675.03 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide
PubChem CID142564345
Molecular FormulaC28H26ClF3N10O5
Molecular Weight675.03 g/mol
Exact Mass674.17
IUPAC Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide
SMILESO=C1CN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ncccc2C(=O)NC2CC2)CCN1
InChIInChI=1S/C28H26ClF3N10O5/c29-16-5-3-15(4-6-16)22-38-41(27(47)40(22)12-19(43)28(30,31)32)13-20-36-24(26(46)39-11-10-33-21(44)14-39)42(37-20)23-18(2-1-9-34-23)25(45)35-17-7-8-17/h1-6,9,17,19,43H,7-8,10-14H2,(H,33,44)(H,35,45)/t19-/m0/s1
InChIKeyIBPHSEKZPBUEQU-IBGZPJMESA-N
XLogP0.78
TPSA182.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.03
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide with MolForge

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Related Compounds

US11149023, Example 27
CID 142564204
US11149023, Example 14
CID 142564209
US11149023, Example 18
CID 142564212
US11149023, Example 66
CID 142564220
US11149023, Example 70
CID 142564221
US11149023, Example 47
CID 142564232
US11149023, Example 22
CID 142564253
US11149023, Example 71
CID 154621898
US11149023, Example 58
CID 154621911
N-[2-(4-chlorophenyl)ethyl]-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134788415
4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 11951866
4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 11952045

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide?
The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide (CID 142564345) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide?
The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide is O=C1CN(C(=O)c2nc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)nn2-c2ncccc2C(=O)NC2CC2)CCN1.
What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide?
The InChIKey is IBPHSEKZPBUEQU-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26ClF3N10O5/c29-16-5-3-15(4-6-16)22-38-41(27(47)40(22)12-19(43)28(30,31)32)13-20-36-24(26(46)39-11-10-33-21(44)14-39)42(37-20)23-18(2-1-9-34-23)25(45)35-17-7-8-17/h1-6,9,17,19,43H,7-8,10-14H2,(H,33,44)(H,35,45)/t19-/m0/s1.
What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide?
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide has a molecular weight of 675.03 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-5-(3-oxopiperazine-1-carbonyl)-1,2,4-triazol-1-yl]-N-cyclopropylpyridine-3-carboxamide is sourced from PubChem (CID 142564345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).