4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine

C28H25F2N7O — CID 24738138

IUPAC4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine
SMILESNc1cc(CN2CCC(Oc3ccc(-n4c(-c5ncc(F)cc5F)nc5cccnc54)cc3)CC2)ccn1
InChIInChI=1S/C28H25F2N7O/c29-19-15-23(30)26(34-16-19)28-35-24-2-1-10-33-27(24)37(28)20-3-5-21(6-4-20)38-22-8-12-36(13-9-22)17-18-7-11-32-25(31)14-18/h1-7,10-11,14-16,22H,8-9,12-13,17H2,(H2,31,32)
InChIKeyPQGTWDSRJUFWAQ-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.78
Rot. Bonds6

About 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine

4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine (PubChem CID 24738138) has the molecular formula C28H25F2N7O and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine
PubChem CID24738138
Molecular FormulaC28H25F2N7O
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine
SMILESNc1cc(CN2CCC(Oc3ccc(-n4c(-c5ncc(F)cc5F)nc5cccnc54)cc3)CC2)ccn1
InChIInChI=1S/C28H25F2N7O/c29-19-15-23(30)26(34-16-19)28-35-24-2-1-10-33-27(24)37(28)20-3-5-21(6-4-20)38-22-8-12-36(13-9-22)17-18-7-11-32-25(31)14-18/h1-7,10-11,14-16,22H,8-9,12-13,17H2,(H2,31,32)
InChIKeyPQGTWDSRJUFWAQ-UHFFFAOYSA-N
XLogP4.78
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine (CID 24738138) is 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine is Nc1cc(CN2CCC(Oc3ccc(-n4c(-c5ncc(F)cc5F)nc5cccnc54)cc3)CC2)ccn1.
What is the InChIKey of 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine?
The InChIKey is PQGTWDSRJUFWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O/c29-19-15-23(30)26(34-16-19)28-35-24-2-1-10-33-27(24)37(28)20-3-5-21(6-4-20)38-22-8-12-36(13-9-22)17-18-7-11-32-25(31)14-18/h1-7,10-11,14-16,22H,8-9,12-13,17H2,(H2,31,32).
What are the key properties of 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine?
4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine has a molecular weight of 513.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[2-(3,5-difluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenoxy]piperidin-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 24738138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).