(4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone

C28H32F2N4O2 — CID 162748976

IUPAC(4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCC(c2cc3c(C4CCN(C(=O)c5ccc(OC6CC6)cc5F)CC4)c(F)cnc3[nH]2)CC1
InChIInChI=1S/C28H32F2N4O2/c1-33-10-6-17(7-11-33)25-15-22-26(24(30)16-31-27(22)32-25)18-8-12-34(13-9-18)28(35)21-5-4-20(14-23(21)29)36-19-2-3-19/h4-5,14-19H,2-3,6-13H2,1H3,(H,31,32)
InChIKeyJWDYCBBAXCHBLH-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.21
Rot. Bonds5

About (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone

(4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone (PubChem CID 162748976) has the molecular formula C28H32F2N4O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
PubChem CID162748976
Molecular FormulaC28H32F2N4O2
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name(4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCC(c2cc3c(C4CCN(C(=O)c5ccc(OC6CC6)cc5F)CC4)c(F)cnc3[nH]2)CC1
InChIInChI=1S/C28H32F2N4O2/c1-33-10-6-17(7-11-33)25-15-22-26(24(30)16-31-27(22)32-25)18-8-12-34(13-9-18)28(35)21-5-4-20(14-23(21)29)36-19-2-3-19/h4-5,14-19H,2-3,6-13H2,1H3,(H,31,32)
InChIKeyJWDYCBBAXCHBLH-UHFFFAOYSA-N
XLogP5.21
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(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
(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-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-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749131
(4-cyclopropyloxyphenyl)-[4-[5-fluoro-2-[(2R)-morpholin-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749185
[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
[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
(2-amino-4-cyclopropyloxyphenyl)-[4-(6-fluoro-2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]methanone
CID 164921778
[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-[6-fluoro-2-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
CID 164921735
tert-butyl N-[2-[4-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carbonyl]-5-(trifluoromethoxy)phenyl]carbamate
CID 162748755
[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 162749159

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (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) is (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is CN1CCC(c2cc3c(C4CCN(C(=O)c5ccc(OC6CC6)cc5F)CC4)c(F)cnc3[nH]2)CC1.
What is the InChIKey of (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?
The InChIKey is JWDYCBBAXCHBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O2/c1-33-10-6-17(7-11-33)25-15-22-26(24(30)16-31-27(22)32-25)18-8-12-34(13-9-18)28(35)21-5-4-20(14-23(21)29)36-19-2-3-19/h4-5,14-19H,2-3,6-13H2,1H3,(H,31,32).
What are the key properties of (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone?
(4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone has a molecular weight of 494.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyloxy-2-fluorophenyl)-[4-[5-fluoro-2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162748976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).