2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine

C31H27F2N7O — CID 126566085

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine (PubChem CID 126566085) has the molecular formula C31H27F2N7O and a molecular weight of 551.60 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine.

Molecular Properties

• Compound Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine
• PubChem CID: 126566085
• Molecular Formula: C31H27F2N7O
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine
• SMILES: COc1cccc(-c2nccc3c2CC=C(c2n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)nc24)N3)c1
• InChI: InChI=1S/C31H27F2N7O/c1-41-22-4-2-3-20(14-22)28-23-5-6-26(36-25(23)9-11-35-28)30-29-27(38-39-30)8-7-24(37-29)21-13-19(15-34-16-21)17-40-12-10-31(32,33)18-40/h2-4,6-9,11,13-16,36H,5,10,12,17-18H2,1H3,(H,38,39)
• InChIKey: KEWJUZJCFZHURT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine?

The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine (CID 126566085) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine.

What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine?

The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine is COc1cccc(-c2nccc3c2CC=C(c2n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)nc24)N3)c1.

What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine?

The InChIKey is KEWJUZJCFZHURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N7O/c1-41-22-4-2-3-20(14-22)28-23-5-6-26(36-25(23)9-11-35-28)30-29-27(38-39-30)8-7-24(37-29)21-13-19(15-34-16-21)17-40-12-10-31(32,33)18-40/h2-4,6-9,11,13-16,36H,5,10,12,17-18H2,1H3,(H,38,39).

What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine?

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine has a molecular weight of 551.60 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-5-(3-methoxyphenyl)-1,4-dihydro-1,6-naphthyridine is sourced from PubChem (CID 126566085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).