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

C21H22ClF3N6O — CID 164573330

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
SMILESCCN1CCN(c2ccc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H22ClF3N6O/c1-2-30-7-9-31(10-8-30)18-6-5-16-19(29-18)17(12-26-16)28-20(32)27-13-3-4-14(15(22)11-13)21(23,24)25/h3-6,11-12,26H,2,7-10H2,1H3,(H2,27,28,32)
InChIKeyGMIGPPCHNWXJBM-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.02
Rot. Bonds4

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

1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea (PubChem CID 164573330) has the molecular formula C21H22ClF3N6O and a molecular weight of 466.90 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
PubChem CID164573330
Molecular FormulaC21H22ClF3N6O
Molecular Weight466.90 g/mol
Exact Mass466.15
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
SMILESCCN1CCN(c2ccc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H22ClF3N6O/c1-2-30-7-9-31(10-8-30)18-6-5-16-19(29-18)17(12-26-16)28-20(32)27-13-3-4-14(15(22)11-13)21(23,24)25/h3-6,11-12,26H,2,7-10H2,1H3,(H2,27,28,32)
InChIKeyGMIGPPCHNWXJBM-UHFFFAOYSA-N
XLogP5.02
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-(4,4-difluorocyclohexyl)piperazin-1-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164573319
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109367265
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-[3-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-3-(3-morpholin-4-ylquinoxaline-6-carbonyl)phenyl]urea
CID 89443424
1-[4-[[4-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]phenyl]-3-(3,4-dichlorophenyl)urea
CID 46853504
6-(4-ethylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109345359
N-(1,3-benzodioxol-5-yl)-6-(4-ethylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116596
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 156574513
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
CID 121472277

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea (CID 164573330) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea is CCN1CCN(c2ccc3[nH]cc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?
The InChIKey is GMIGPPCHNWXJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N6O/c1-2-30-7-9-31(10-8-30)18-6-5-16-19(29-18)17(12-26-16)28-20(32)27-13-3-4-14(15(22)11-13)21(23,24)25/h3-6,11-12,26H,2,7-10H2,1H3,(H2,27,28,32).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea?
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea has a molecular weight of 466.90 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea is sourced from PubChem (CID 164573330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).