[3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone

C25H24F6N4O2 — CID 162749099

IUPAC[3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)c(OC(F)(F)F)c(F)c1)N1CCC(c2c(F)cnc3[nH]c(C4CCNCC4)cc23)CC1
InChIInChI=1S/C25H24F6N4O2/c26-17-9-15(10-18(27)22(17)37-25(29,30)31)24(36)35-7-3-14(4-8-35)21-16-11-20(13-1-5-32-6-2-13)34-23(16)33-12-19(21)28/h9-14,32H,1-8H2,(H,33,34)
InChIKeyKLFQYKSZTMLNFW-UHFFFAOYSA-N
MW526.48 g/mol
LogP5.37
Rot. Bonds4

About [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone

[3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone (PubChem CID 162749099) has the molecular formula C25H24F6N4O2 and a molecular weight of 526.48 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
PubChem CID162749099
Molecular FormulaC25H24F6N4O2
Molecular Weight526.48 g/mol
Exact Mass526.18
IUPAC Name[3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)c(OC(F)(F)F)c(F)c1)N1CCC(c2c(F)cnc3[nH]c(C4CCNCC4)cc23)CC1
InChIInChI=1S/C25H24F6N4O2/c26-17-9-15(10-18(27)22(17)37-25(29,30)31)24(36)35-7-3-14(4-8-35)21-16-11-20(13-1-5-32-6-2-13)34-23(16)33-12-19(21)28/h9-14,32H,1-8H2,(H,33,34)
InChIKeyKLFQYKSZTMLNFW-UHFFFAOYSA-N
XLogP5.37
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-4-cyclopropyloxyphenyl)-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
CID 162748925
[4-[5-fluoro-2-(7-oxa-4-azaspiro[2.5]octan-8-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162749180
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749131
(4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162748805
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749175
[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162749049
(4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[(2R)-morpholin-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749185
(4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162748976
(2-amino-4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162748949
(3-fluoro-4-methoxyphenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
CID 162748750
[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 162748956
[4-[(1R,12S)-7-fluoro-3,5-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182750

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone (CID 162749099) is [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone is O=C(c1cc(F)c(OC(F)(F)F)c(F)c1)N1CCC(c2c(F)cnc3[nH]c(C4CCNCC4)cc23)CC1.
What is the InChIKey of [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone?
The InChIKey is KLFQYKSZTMLNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O2/c26-17-9-15(10-18(27)22(17)37-25(29,30)31)24(36)35-7-3-14(4-8-35)21-16-11-20(13-1-5-32-6-2-13)34-23(16)33-12-19(21)28/h9-14,32H,1-8H2,(H,33,34).
What are the key properties of [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone?
[3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone has a molecular weight of 526.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(trifluoromethoxy)phenyl]-[4-(5-fluoro-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 162749099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).