1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea

C20H19ClF2N4O — CID 156574308

IUPAC1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClF2N4O/c21-13-1-3-17-15(9-13)18(11-25-17)27-19(28)26-14-2-4-16(24-10-14)12-5-7-20(22,23)8-6-12/h1-4,9-12,25H,5-8H2,(H2,26,27,28)
InChIKeyBUZCBUXOYHXWIU-UHFFFAOYSA-N
MW404.85 g/mol
LogP6.15
Rot. Bonds3

About 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea

1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (PubChem CID 156574308) has the molecular formula C20H19ClF2N4O and a molecular weight of 404.85 g/mol. Its IUPAC name is 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
PubChem CID156574308
Molecular FormulaC20H19ClF2N4O
Molecular Weight404.85 g/mol
Exact Mass404.12
IUPAC Name1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H19ClF2N4O/c21-13-1-3-17-15(9-13)18(11-25-17)27-19(28)26-14-2-4-16(24-10-14)12-5-7-20(22,23)8-6-12/h1-4,9-12,25H,5-8H2,(H2,26,27,28)
InChIKeyBUZCBUXOYHXWIU-UHFFFAOYSA-N
XLogP6.15
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.85
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156565904
2-[(5-chloro-1H-indol-3-yl)amino]-N-[6-(4,4-difluorocyclohexyl)-5-methyl-3-pyridinyl]acetamide
CID 164554075
1-(5-chloro-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
CID 175407715
1-[6-(3,3-difluorocyclobutyl)-3-pyridinyl]-3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576822
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
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-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 171479489
2-tert-butyl-4-[3-chloro-5-[(5-chloro-1H-indol-3-yl)carbamoylamino]-2-pyridinyl]-2-methylpiperazine-1-carboxylic acid
CID 170154669
1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156576770
1-[4-(3,3-difluorocyclobutyl)-3-fluorophenyl]-3-(1H-indol-3-yl)urea
CID 156574323

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (CID 156574308) is 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea is O=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The InChIKey is BUZCBUXOYHXWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O/c21-13-1-3-17-15(9-13)18(11-25-17)27-19(28)26-14-2-4-16(24-10-14)12-5-7-20(22,23)8-6-12/h1-4,9-12,25H,5-8H2,(H2,26,27,28).
What are the key properties of 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea has a molecular weight of 404.85 g/mol, XLogP of 6.15, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea is sourced from PubChem (CID 156574308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).