1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid

C27H23F3N6O5 — CID 44255917

IUPAC1-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESC1CCC(C1)(C(=O)O)NC(=O)C2=CC=CN3C2=NN=C3C4=CC=C(C=C4)NC(=O)NC5=CC=CC=C5OC(F)(F)F
InChIInChI=1S/C27H23F3N6O5/c28-27(29,30)41-20-8-2-1-7-19(20)32-25(40)31-17-11-9-16(10-12-17)21-34-35-22-18(6-5-15-36(21)22)23(37)33-26(24(38)39)13-3-4-14-26/h1-2,5-12,15H,3-4,13-14H2,(H,33,37)(H,38,39)(H2,31,32,40)
InChIKeyDRJMGWIDKOMDDH-UHFFFAOYSA-N
MW568.50 g/mol
LogP4.50
Rot. Bonds7

About 1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid

1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 44255917) has the molecular formula C27H23F3N6O5 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID44255917
Molecular FormulaC27H23F3N6O5
Molecular Weight568.50 g/mol
Exact Mass568.17
IUPAC Name1-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESC1CCC(C1)(C(=O)O)NC(=O)C2=CC=CN3C2=NN=C3C4=CC=C(C=C4)NC(=O)NC5=CC=CC=C5OC(F)(F)F
InChIInChI=1S/C27H23F3N6O5/c28-27(29,30)41-20-8-2-1-7-19(20)32-25(40)31-17-11-9-16(10-12-17)21-34-35-22-18(6-5-15-36(21)22)23(37)33-26(24(38)39)13-3-4-14-26/h1-2,5-12,15H,3-4,13-14H2,(H,33,37)(H,38,39)(H2,31,32,40)
InChIKeyDRJMGWIDKOMDDH-UHFFFAOYSA-N
XLogP4.50
TPSA147.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity956

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(2-Methoxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 11301381
N-[4-(3-hydroxypropylcarbamoyl)-2-methoxyphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056158
N-[2-methoxy-4-(phenylcarbamoyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66664582
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2511811
N-(2-methoxyphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49830553
Pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (4-carbamoyl-2-methoxy-phenyl)-amide
CID 56646141
N-[4-(dimethylcarbamoyl)-2-methoxyphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056271
N-[4-(2-hydroxyethylcarbamoyl)-2-methoxyphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66664958
N-(2-methoxyphenyl)-2,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3156105
N-(2-methoxyethyl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134791870
N-cyclopentyl-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134793077
Methyl 2-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]amino]acetate
CID 134793389

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 44255917) is 1-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid is C1CCC(C1)(C(=O)O)NC(=O)C2=CC=CN3C2=NN=C3C4=CC=C(C=C4)NC(=O)NC5=CC=CC=C5OC(F)(F)F.
What is the InChIKey of 1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is DRJMGWIDKOMDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O5/c28-27(29,30)41-20-8-2-1-7-19(20)32-25(40)31-17-11-9-16(10-12-17)21-34-35-22-18(6-5-15-36(21)22)23(37)33-26(24(38)39)13-3-4-14-26/h1-2,5-12,15H,3-4,13-14H2,(H,33,37)(H,38,39)(H2,31,32,40).
What are the key properties of 1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid?
1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 568.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-[[2-(Trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 44255917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).