1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea

C20H19ClF4N6O — CID 156574513

IUPAC1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1cnc(N2CCN(CC(F)(F)F)CC2)c(F)c1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClF4N6O/c21-12-1-2-16-14(7-12)17(10-26-16)29-19(32)28-13-8-15(22)18(27-9-13)31-5-3-30(4-6-31)11-20(23,24)25/h1-2,7-10,26H,3-6,11H2,(H2,28,29,32)
InChIKeyPXJVWMZTEPBBIY-UHFFFAOYSA-N
MW470.86 g/mol
LogP4.68
Rot. Bonds4

About 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea

1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea (PubChem CID 156574513) has the molecular formula C20H19ClF4N6O and a molecular weight of 470.86 g/mol. Its IUPAC name is 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
PubChem CID156574513
Molecular FormulaC20H19ClF4N6O
Molecular Weight470.86 g/mol
Exact Mass470.12
IUPAC Name1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea
SMILESO=C(Nc1cnc(N2CCN(CC(F)(F)F)CC2)c(F)c1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClF4N6O/c21-12-1-2-16-14(7-12)17(10-26-16)29-19(32)28-13-8-15(22)18(27-9-13)31-5-3-30(4-6-31)11-20(23,24)25/h1-2,7-10,26H,3-6,11H2,(H2,28,29,32)
InChIKeyPXJVWMZTEPBBIY-UHFFFAOYSA-N
XLogP4.68
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.86
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 170154669
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-[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
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
CID 175407715
1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156574308
1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea
CID 156574923
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
N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 171479489
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576772

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea (CID 156574513) is 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea is O=C(Nc1cnc(N2CCN(CC(F)(F)F)CC2)c(F)c1)Nc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea?
The InChIKey is PXJVWMZTEPBBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N6O/c21-12-1-2-16-14(7-12)17(10-26-16)29-19(32)28-13-8-15(22)18(27-9-13)31-5-3-30(4-6-31)11-20(23,24)25/h1-2,7-10,26H,3-6,11H2,(H2,28,29,32).
What are the key properties of 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea?
1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea has a molecular weight of 470.86 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indol-3-yl)-3-[5-fluoro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 156574513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).