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

C27H21F3N6O3 — CID 24739542

IUPAC4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
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)
InChIKeyDQWSELWQMXJQEY-UHFFFAOYSA-N
MW534.50 g/mol
LogP6.47
Rot. Bonds6

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

4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 24739542) has the molecular formula C27H21F3N6O3 and a molecular weight of 534.50 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-carboxylic acid.

Molecular Properties

Compound Name4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID24739542
Molecular FormulaC27H21F3N6O3
Molecular Weight534.50 g/mol
Exact Mass534.16
IUPAC Name4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
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)
InChIKeyDQWSELWQMXJQEY-UHFFFAOYSA-N
XLogP6.47
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-carboxylic acid?
The IUPAC name of 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 24739542) is 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
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-carboxylic acid?
The canonical SMILES for 4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid 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-carboxylic acid?
The InChIKey is DQWSELWQMXJQEY-UHFFFAOYSA-N. 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).
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-carboxylic acid?
4-[1-ethyl-3-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 534.50 g/mol, XLogP of 6.47, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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-carboxylic acid is sourced from PubChem (CID 24739542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).