1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone

C27H25F3N4O2 — CID 90420002

IUPAC1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2cc3c(-c4cc(NCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C27H25F3N4O2/c28-18-9-16(10-19(29)11-18)14-32-20-1-2-24(30)22(12-20)21-3-6-31-27-23(21)13-25(33-27)17-4-7-34(8-5-17)26(36)15-35/h1-3,6,9-13,17,32,35H,4-5,7-8,14-15H2,(H,31,33)
InChIKeyAFBBRQJWPITYSX-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.96
Rot. Bonds6

About 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 90420002) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID90420002
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Name1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2cc3c(-c4cc(NCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C27H25F3N4O2/c28-18-9-16(10-19(29)11-18)14-32-20-1-2-24(30)22(12-20)21-3-6-31-27-23(21)13-25(33-27)17-4-7-34(8-5-17)26(36)15-35/h1-3,6,9-13,17,32,35H,4-5,7-8,14-15H2,(H,31,33)
InChIKeyAFBBRQJWPITYSX-UHFFFAOYSA-N
XLogP4.96
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone (CID 90420002) is 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2cc3c(-c4cc(NCc5cc(F)cc(F)c5)ccc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is AFBBRQJWPITYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c28-18-9-16(10-19(29)11-18)14-32-20-1-2-24(30)22(12-20)21-3-6-31-27-23(21)13-25(33-27)17-4-7-34(8-5-17)26(36)15-35/h1-3,6,9-13,17,32,35H,4-5,7-8,14-15H2,(H,31,33).
What are the key properties of 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 494.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[(3,5-difluorophenyl)methylamino]-2-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 90420002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).