1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea

C21H21F4N5O2 — CID 156574923

IUPAC1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(N2CCC(F)(F)CC2)c(CCO)c1)Nc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C21H21F4N5O2/c22-15-8-14-17(9-16(15)23)26-11-18(14)29-20(32)28-13-7-12(1-6-31)19(27-10-13)30-4-2-21(24,25)3-5-30/h7-11,26,31H,1-6H2,(H2,28,29,32)
InChIKeyCFLSVLOOLMHQBD-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.26
Rot. Bonds5

About 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea

1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea (PubChem CID 156574923) has the molecular formula C21H21F4N5O2 and a molecular weight of 451.42 g/mol. Its IUPAC name is 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea
PubChem CID156574923
Molecular FormulaC21H21F4N5O2
Molecular Weight451.42 g/mol
Exact Mass451.16
IUPAC Name1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea
SMILESO=C(Nc1cnc(N2CCC(F)(F)CC2)c(CCO)c1)Nc1c[nH]c2cc(F)c(F)cc12
InChIInChI=1S/C21H21F4N5O2/c22-15-8-14-17(9-16(15)23)26-11-18(14)29-20(32)28-13-7-12(1-6-31)19(27-10-13)30-4-2-21(24,25)3-5-30/h7-11,26,31H,1-6H2,(H2,28,29,32)
InChIKeyCFLSVLOOLMHQBD-UHFFFAOYSA-N
XLogP4.26
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
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)-6-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxamide
CID 162445062
N-(5,6-difluoro-1H-indol-3-yl)-4-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 162444582
1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]-3-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)urea
CID 156576759
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
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-[1-[1-[6-(4,4-difluoropiperidin-1-yl)-5-methyl-3-pyridinyl]triazol-4-yl]ethenyl]-5,6-difluoro-1H-indol-3-amine
CID 162444408
1-[6-(3-bicyclo[3.2.1]octanyl)-5-methyl-3-pyridinyl]-3-(5,6-difluoro-1H-indol-3-yl)urea
CID 156574528
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-(5,6-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-1H-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
CID 175407715

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea?
The IUPAC name of 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea (CID 156574923) is 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea is O=C(Nc1cnc(N2CCC(F)(F)CC2)c(CCO)c1)Nc1c[nH]c2cc(F)c(F)cc12.
What is the InChIKey of 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea?
The InChIKey is CFLSVLOOLMHQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O2/c22-15-8-14-17(9-16(15)23)26-11-18(14)29-20(32)28-13-7-12(1-6-31)19(27-10-13)30-4-2-21(24,25)3-5-30/h7-11,26,31H,1-6H2,(H2,28,29,32).
What are the key properties of 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea?
1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea has a molecular weight of 451.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluoro-1H-indol-3-yl)-3-[6-(4,4-difluoropiperidin-1-yl)-5-(2-hydroxyethyl)-3-pyridinyl]urea is sourced from PubChem (CID 156574923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).