1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea

C21H22F3N5O — CID 156574918

IUPAC1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
SMILESCCc1cc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cnc1N1CCC(F)(F)CC1
InChIInChI=1S/C21H22F3N5O/c1-2-13-9-15(11-26-19(13)29-7-5-21(23,24)6-8-29)27-20(30)28-18-12-25-17-4-3-14(22)10-16(17)18/h3-4,9-12,25H,2,5-8H2,1H3,(H2,27,28,30)
InChIKeyDBOLFRJFPPLENV-UHFFFAOYSA-N
MW417.44 g/mol
LogP5.14
Rot. Bonds4

About 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea

1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea (PubChem CID 156574918) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea.

Molecular Properties

Compound Name1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
PubChem CID156574918
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
SMILESCCc1cc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cnc1N1CCC(F)(F)CC1
InChIInChI=1S/C21H22F3N5O/c1-2-13-9-15(11-26-19(13)29-7-5-21(23,24)6-8-29)27-20(30)28-18-12-25-17-4-3-14(22)10-16(17)18/h3-4,9-12,25H,2,5-8H2,1H3,(H2,27,28,30)
InChIKeyDBOLFRJFPPLENV-UHFFFAOYSA-N
XLogP5.14
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509
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
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-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-indol-3-yl)-3-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]urea
CID 175407715
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-1H-indol-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
CID 156574308
N-(2-ethylphenyl)-1-(5-fluoro-1H-indol-3-yl)cyclopropane-1-carboxamide
CID 113210646
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
N-(5,6-difluoro-1H-indol-3-yl)-6-(4,4-difluoropiperidin-1-yl)pyridine-3-carboxamide
CID 162445062

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea?
The IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea (CID 156574918) is 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea.
What is the SMILES notation for 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea?
The canonical SMILES for 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea is CCc1cc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cnc1N1CCC(F)(F)CC1.
What is the InChIKey of 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea?
The InChIKey is DBOLFRJFPPLENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-2-13-9-15(11-26-19(13)29-7-5-21(23,24)6-8-29)27-20(30)28-18-12-25-17-4-3-14(22)10-16(17)18/h3-4,9-12,25H,2,5-8H2,1H3,(H2,27,28,30).
What are the key properties of 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea?
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea has a molecular weight of 417.44 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea is sourced from PubChem (CID 156574918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).