N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide

C32H21F3N6O3S2 — CID 67235059

IUPACN-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn(C(=O)c3cccs3)cc2-c2ccnc(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C32H21F3N6O3S2/c33-32(34,35)21-8-10-22(11-9-21)37-31(44)38-23-5-1-4-20(16-23)28-24(18-41(40-28)30(43)26-7-3-15-46-26)19-12-13-36-27(17-19)39-29(42)25-6-2-14-45-25/h1-18H,(H,36,39,42)(H2,37,38,44)
InChIKeyZKHDUKFJWSEUFB-UHFFFAOYSA-N
MW658.69 g/mol
LogP8.34
Rot. Bonds7

About N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide

N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide (PubChem CID 67235059) has the molecular formula C32H21F3N6O3S2 and a molecular weight of 658.69 g/mol. Its IUPAC name is N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide
PubChem CID67235059
Molecular FormulaC32H21F3N6O3S2
Molecular Weight658.69 g/mol
Exact Mass658.11
IUPAC NameN-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn(C(=O)c3cccs3)cc2-c2ccnc(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C32H21F3N6O3S2/c33-32(34,35)21-8-10-22(11-9-21)37-31(44)38-23-5-1-4-20(16-23)28-24(18-41(40-28)30(43)26-7-3-15-46-26)19-12-13-36-27(17-19)39-29(42)25-6-2-14-45-25/h1-18H,(H,36,39,42)(H2,37,38,44)
InChIKeyZKHDUKFJWSEUFB-UHFFFAOYSA-N
XLogP8.34
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44622811
1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59823462
1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46701116
N-[5-[4-(trifluoromethyl)anilino]-2-pyridinyl]thiophene-2-carboxamide
CID 113034907
4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 86626184
1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 67184338
1-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3654278
1-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46883714
N-[6-[4-(trifluoromethyl)anilino]-3-pyridinyl]thiophene-2-carboxamide
CID 113020253
N-[4-[2-methylsulfanyl-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-imidazol-5-yl]-2-pyridinyl]acetamide
CID 163228644
N-[2-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 24671974
N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]-2-pyridinyl]thiophene-2-carboxamide
CID 146260399

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide (CID 67235059) is N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2nn(C(=O)c3cccs3)cc2-c2ccnc(NC(=O)c3cccs3)c2)c1.
What is the InChIKey of N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide?
The InChIKey is ZKHDUKFJWSEUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N6O3S2/c33-32(34,35)21-8-10-22(11-9-21)37-31(44)38-23-5-1-4-20(16-23)28-24(18-41(40-28)30(43)26-7-3-15-46-26)19-12-13-36-27(17-19)39-29(42)25-6-2-14-45-25/h1-18H,(H,36,39,42)(H2,37,38,44).
What are the key properties of N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide?
N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide has a molecular weight of 658.69 g/mol, XLogP of 8.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 67235059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).