1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

C25H27F5N6O — CID 164573319

IUPAC1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(N3CCN(C4CCC(F)(F)CC4)CC3)nc12
InChIInChI=1S/C25H27F5N6O/c26-24(27)9-7-18(8-10-24)35-11-13-36(14-12-35)21-6-5-19-22(34-21)20(15-31-19)33-23(37)32-17-3-1-16(2-4-17)25(28,29)30/h1-6,15,18,31H,7-14H2,(H2,32,33,37)
InChIKeyGRVKXEUACOVDLW-UHFFFAOYSA-N
MW522.52 g/mol
LogP5.93
Rot. Bonds4

About 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 164573319) has the molecular formula C25H27F5N6O and a molecular weight of 522.52 g/mol. Its IUPAC name is 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID164573319
Molecular FormulaC25H27F5N6O
Molecular Weight522.52 g/mol
Exact Mass522.22
IUPAC Name1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(N3CCN(C4CCC(F)(F)CC4)CC3)nc12
InChIInChI=1S/C25H27F5N6O/c26-24(27)9-7-18(8-10-24)35-11-13-36(14-12-35)21-6-5-19-22(34-21)20(15-31-19)33-23(37)32-17-3-1-16(2-4-17)25(28,29)30/h1-6,15,18,31H,7-14H2,(H2,32,33,37)
InChIKeyGRVKXEUACOVDLW-UHFFFAOYSA-N
XLogP5.93
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164573324
1-[5-[4-(2,2,3,3,4,4,5,5-octafluoropentyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164573357
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
CID 164573330
ethane;2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-pyrrolo[3,2-b]pyridin-5-yl]ethynyl thiohypoiodite
CID 153389321
1-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-3-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]urea
CID 156576861
1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576792
1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-phenylurea
CID 110288066
1-[4-(4-methoxypiperidin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71809702
6-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 109113261
1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156574308
1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
CID 175407715
1-(4-fluorophenyl)-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874842

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 164573319) is 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(N3CCN(C4CCC(F)(F)CC4)CC3)nc12.
What is the InChIKey of 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is GRVKXEUACOVDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N6O/c26-24(27)9-7-18(8-10-24)35-11-13-36(14-12-35)21-6-5-19-22(34-21)20(15-31-19)33-23(37)32-17-3-1-16(2-4-17)25(28,29)30/h1-6,15,18,31H,7-14H2,(H2,32,33,37).
What are the key properties of 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 522.52 g/mol, XLogP of 5.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164573319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).