1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone

C26H24F3N5O2 — CID 86293207

IUPAC1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H24F3N5O2/c27-17-3-1-2-15(10-17)13-31-26-21(29)12-20(28)24(33-26)18-4-7-30-25-19(18)11-22(32-25)16-5-8-34(9-6-16)23(36)14-35/h1-4,7,10-12,16,35H,5-6,8-9,13-14H2,(H,30,32)(H,31,33)
InChIKeyCENKJPTXWVLQMH-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.35
Rot. Bonds6

About 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 86293207) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID86293207
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C26H24F3N5O2/c27-17-3-1-2-15(10-17)13-31-26-21(29)12-20(28)24(33-26)18-4-7-30-25-19(18)11-22(32-25)16-5-8-34(9-6-16)23(36)14-35/h1-4,7,10-12,16,35H,5-6,8-9,13-14H2,(H,30,32)(H,31,33)
InChIKeyCENKJPTXWVLQMH-UHFFFAOYSA-N
XLogP4.35
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-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-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone (CID 86293207) is 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is CENKJPTXWVLQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c27-17-3-1-2-15(10-17)13-31-26-21(29)12-20(28)24(33-26)18-4-7-30-25-19(18)11-22(32-25)16-5-8-34(9-6-16)23(36)14-35/h1-4,7,10-12,16,35H,5-6,8-9,13-14H2,(H,30,32)(H,31,33).
What are the key properties of 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 495.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,5-difluoro-6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 86293207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).