4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C27H20F3N6O3- — CID 86626184

IUPAC4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)[O-])cc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C27H21F3N6O3/c1-2-36-14-21(19-10-11-31-24-20(19)13-22(34-24)25(37)38)23(35-36)15-4-3-5-18(12-15)33-26(39)32-17-8-6-16(7-9-17)27(28,29)30/h3-14H,2H2,1H3,(H,31,34)(H,37,38)(H2,32,33,39)/p-1
InChIKeyDQWSELWQMXJQEY-UHFFFAOYSA-M
MW533.49 g/mol
LogP5.14
Rot. Bonds6

About 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 86626184) has the molecular formula C27H20F3N6O3- and a molecular weight of 533.49 g/mol. Its IUPAC name is 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID86626184
Molecular FormulaC27H20F3N6O3-
Molecular Weight533.49 g/mol
Exact Mass533.16
IUPAC Name4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1cc(-c2ccnc3[nH]c(C(=O)[O-])cc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C27H21F3N6O3/c1-2-36-14-21(19-10-11-31-24-20(19)13-22(34-24)25(37)38)23(35-36)15-4-3-5-18(12-15)33-26(39)32-17-8-6-16(7-9-17)27(28,29)30/h3-14H,2H2,1H3,(H,31,34)(H,37,38)(H2,32,33,39)/p-1
InChIKeyDQWSELWQMXJQEY-UHFFFAOYSA-M
XLogP5.14
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-[2-[4-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
CID 25025889
1-[3-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 44622811
1-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]-3-pyridin-4-ylurea
CID 58980040
1-[4-[1-ethyl-4-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888684
1-cyclohexyl-3-[3-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
CID 44587528
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
CID 66547839
ethyl 3-[4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]propanoate
CID 58980064
1-ethyl-3-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]urea
CID 46888772
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-(3-methylphenyl)urea;sulfur dioxide
CID 161462862
1-[3-[1-[2-(oxan-2-yloxy)ethyl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 67184338
N-[4-[1-(thiophene-2-carbonyl)-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-2-pyridinyl]thiophene-2-carboxamide
CID 67235059
1-(1,2-dihydropyridin-5-yl)-3-[4-[1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-3-yl]phenyl]urea
CID 59703326

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 86626184) is 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is CCn1cc(-c2ccnc3[nH]c(C(=O)[O-])cc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is DQWSELWQMXJQEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H21F3N6O3/c1-2-36-14-21(19-10-11-31-24-20(19)13-22(34-24)25(37)38)23(35-36)15-4-3-5-18(12-15)33-26(39)32-17-8-6-16(7-9-17)27(28,29)30/h3-14H,2H2,1H3,(H,31,34)(H,37,38)(H2,32,33,39)/p-1.
What are the key properties of 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 533.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 86626184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).