1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea

C20H20ClF3N6O — CID 156576782

IUPAC1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
SMILESO=C(Nc1cnc(C2CCN(CC(F)(F)F)CC2)c(Cl)c1)Nc1c[nH]c2cccnc12
InChIInChI=1S/C20H20ClF3N6O/c21-14-8-13(28-19(31)29-16-10-26-15-2-1-5-25-18(15)16)9-27-17(14)12-3-6-30(7-4-12)11-20(22,23)24/h1-2,5,8-10,12,26H,3-4,6-7,11H2,(H2,28,29,31)
InChIKeyXDDUNPBUFFMPSL-UHFFFAOYSA-N
MW452.87 g/mol
LogP5.00
Rot. Bonds4

About 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea

1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea (PubChem CID 156576782) has the molecular formula C20H20ClF3N6O and a molecular weight of 452.87 g/mol. Its IUPAC name is 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
PubChem CID156576782
Molecular FormulaC20H20ClF3N6O
Molecular Weight452.87 g/mol
Exact Mass452.13
IUPAC Name1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
SMILESO=C(Nc1cnc(C2CCN(CC(F)(F)F)CC2)c(Cl)c1)Nc1c[nH]c2cccnc12
InChIInChI=1S/C20H20ClF3N6O/c21-14-8-13(28-19(31)29-16-10-26-15-2-1-5-25-18(15)16)9-27-17(14)12-3-6-30(7-4-12)11-20(22,23)24/h1-2,5,8-10,12,26H,3-4,6-7,11H2,(H2,28,29,31)
InChIKeyXDDUNPBUFFMPSL-UHFFFAOYSA-N
XLogP5.00
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea
CID 156574301
1-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576792
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-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[5-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
CID 171401460
1-[5-chloro-6-(3,3-difluoro-1-oxa-9-azaspiro[5.5]undecan-9-yl)-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 156576736
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-fluoro-5-(trifluoromethyl)-1H-indol-3-yl]-3-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazin-2-yl]urea
CID 170154674
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-(1-phenylpiperidin-4-yl)-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea
CID 146642263
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[5-(4-ethylpiperazin-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea
CID 164573330
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
N-(5,6-difluoro-1H-indol-3-yl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-4-pyridinyl]triazole-4-carboxamide
CID 162444456

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
The IUPAC name of 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea (CID 156576782) is 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea is O=C(Nc1cnc(C2CCN(CC(F)(F)F)CC2)c(Cl)c1)Nc1c[nH]c2cccnc12.
What is the InChIKey of 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
The InChIKey is XDDUNPBUFFMPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O/c21-14-8-13(28-19(31)29-16-10-26-15-2-1-5-25-18(15)16)9-27-17(14)12-3-6-30(7-4-12)11-20(22,23)24/h1-2,5,8-10,12,26H,3-4,6-7,11H2,(H2,28,29,31).
What are the key properties of 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea?
1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea has a molecular weight of 452.87 g/mol, XLogP of 5.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)urea is sourced from PubChem (CID 156576782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).