5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide

C26H20F3N7O3 — CID 170045324

IUPAC5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(Nc2ccncc2)n[nH]c1-c1ccc(NC2=C(Nc3cccc(C(F)(F)F)c3)C(O)C2=O)cc1
InChIInChI=1S/C26H20F3N7O3/c27-26(28,29)14-2-1-3-17(12-14)33-21-20(22(37)23(21)38)32-15-6-4-13(5-7-15)19-18(24(30)39)25(36-35-19)34-16-8-10-31-11-9-16/h1-12,23,32-33,38H,(H2,30,39)(H2,31,34,35,36)
InChIKeyMAOAUDCVSHNLET-UHFFFAOYSA-N
MW535.49 g/mol
LogP4.01
Rot. Bonds8

About 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide

5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide (PubChem CID 170045324) has the molecular formula C26H20F3N7O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide
PubChem CID170045324
Molecular FormulaC26H20F3N7O3
Molecular Weight535.49 g/mol
Exact Mass535.16
IUPAC Name5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(Nc2ccncc2)n[nH]c1-c1ccc(NC2=C(Nc3cccc(C(F)(F)F)c3)C(O)C2=O)cc1
InChIInChI=1S/C26H20F3N7O3/c27-26(28,29)14-2-1-3-17(12-14)33-21-20(22(37)23(21)38)32-15-6-4-13(5-7-15)19-18(24(30)39)25(36-35-19)34-16-8-10-31-11-9-16/h1-12,23,32-33,38H,(H2,30,39)(H2,31,34,35,36)
InChIKeyMAOAUDCVSHNLET-UHFFFAOYSA-N
XLogP4.01
TPSA158.05 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 54.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[4-carbamoyl-3-[(2-methoxy-4-pyridinyl)amino]-1H-pyrazol-5-yl]phenyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 168849960
5-(4-aminophenyl)-3-(pyridin-2-ylamino)-1H-pyrazole-4-carboxamide
CID 170044357
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
[4-[3-(trifluoromethyl)anilino]phenyl]urea
CID 90643997
3-(pyridin-2-ylamino)-5-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-pyrazole-4-carboxamide
CID 168849961
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
5-amino-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 61358785
5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 114405030
2-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 12812716
N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]aniline
CID 142703833
6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
5-amino-3-anilino-1H-pyrazole-4-carboxamide
CID 2357212

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide (CID 170045324) is 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide is NC(=O)c1c(Nc2ccncc2)n[nH]c1-c1ccc(NC2=C(Nc3cccc(C(F)(F)F)c3)C(O)C2=O)cc1.
What is the InChIKey of 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is MAOAUDCVSHNLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O3/c27-26(28,29)14-2-1-3-17(12-14)33-21-20(22(37)23(21)38)32-15-6-4-13(5-7-15)19-18(24(30)39)25(36-35-19)34-16-8-10-31-11-9-16/h1-12,23,32-33,38H,(H2,30,39)(H2,31,34,35,36).
What are the key properties of 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide?
5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 535.49 g/mol, XLogP of 4.01, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-hydroxy-4-oxo-2-[3-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]phenyl]-3-(pyridin-4-ylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 170045324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).