5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile

C29H26F2N8O3 — CID 166739626

About 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile (PubChem CID 166739626) has the molecular formula C29H26F2N8O3 and a molecular weight of 572.58 g/mol. Its IUPAC name is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 166739626
• Molecular Formula: C29H26F2N8O3
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.21
• IUPAC Name: 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile
• SMILES: COc1ncc2ncc(C#N)c(Nc3ccc(Oc4cnc5ccnn5c4)c(C)c3)c2c1O[C@H]1CCN(C)CC1(F)F
• InChI: InChI=1S/C29H26F2N8O3/c1-17-10-19(4-5-22(17)41-20-13-34-24-6-8-36-39(24)15-20)37-26-18(11-32)12-33-21-14-35-28(40-3)27(25(21)26)42-23-7-9-38(2)16-29(23,30)31/h4-6,8,10,12-15,23H,7,9,16H2,1-3H3,(H,33,37)/t23-/m0/s1
• InChIKey: YJKNRCGFWYCQNI-QHCPKHFHSA-N
• XLogP: 5.12
• TPSA: 122.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile (CID 166739626) is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile is COc1ncc2ncc(C#N)c(Nc3ccc(Oc4cnc5ccnn5c4)c(C)c3)c2c1O[C@H]1CCN(C)CC1(F)F.

What is the InChIKey of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile?

The InChIKey is YJKNRCGFWYCQNI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26F2N8O3/c1-17-10-19(4-5-22(17)41-20-13-34-24-6-8-36-39(24)15-20)37-26-18(11-32)12-33-21-14-35-28(40-3)27(25(21)26)42-23-7-9-38(2)16-29(23,30)31/h4-6,8,10,12-15,23H,7,9,16H2,1-3H3,(H,33,37)/t23-/m0/s1.

What are the key properties of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile?

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile has a molecular weight of 572.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-4-(3-methyl-4-pyrazolo[1,5-a]pyrimidin-6-yloxyanilino)-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 166739626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).