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

C26H31F3N6O2 — CID 164573324

IUPAC1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1(C)CC(N2CCN(c3ccc4[nH]cc(NC(=O)Nc5ccc(C(F)(F)F)cc5)c4n3)CC2)CCO1
InChIInChI=1S/C26H31F3N6O2/c1-25(2)15-19(9-14-37-25)34-10-12-35(13-11-34)22-8-7-20-23(33-22)21(16-30-20)32-24(36)31-18-5-3-17(4-6-18)26(27,28)29/h3-8,16,19,30H,9-15H2,1-2H3,(H2,31,32,36)
InChIKeyPAOJODIBFLQDGS-UHFFFAOYSA-N
MW516.57 g/mol
LogP5.31
Rot. Bonds4

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

1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 164573324) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID164573324
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1(C)CC(N2CCN(c3ccc4[nH]cc(NC(=O)Nc5ccc(C(F)(F)F)cc5)c4n3)CC2)CCO1
InChIInChI=1S/C26H31F3N6O2/c1-25(2)15-19(9-14-37-25)34-10-12-35(13-11-34)22-8-7-20-23(33-22)21(16-30-20)32-24(36)31-18-5-3-17(4-6-18)26(27,28)29/h3-8,16,19,30H,9-15H2,1-2H3,(H2,31,32,36)
InChIKeyPAOJODIBFLQDGS-UHFFFAOYSA-N
XLogP5.31
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[4-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164573319
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-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)urea
CID 3688648
1-[5-chloro-6-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576796
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
7-(4-cyclopentylpiperazin-1-yl)-4,4-dimethyl-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
CID 162731180
4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
CID 162731181
1-[5-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-1H-indol-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156720568
(4aR,6R,7S,7aS)-3,3-dimethyl-7-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyran-6,7a-diol
CID 134786645

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 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) is 1-[5-[4-(2,2-dimethyloxan-4-yl)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-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is CC1(C)CC(N2CCN(c3ccc4[nH]cc(NC(=O)Nc5ccc(C(F)(F)F)cc5)c4n3)CC2)CCO1.
What is the InChIKey of 1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is PAOJODIBFLQDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-25(2)15-19(9-14-37-25)34-10-12-35(13-11-34)22-8-7-20-23(33-22)21(16-30-20)32-24(36)31-18-5-3-17(4-6-18)26(27,28)29/h3-8,16,19,30H,9-15H2,1-2H3,(H2,31,32,36).
What are the key properties of 1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 516.57 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2,2-dimethyloxan-4-yl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164573324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).