2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile

C42H41F2N7O — CID 174029644

About 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile

2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 174029644) has the molecular formula C42H41F2N7O and a molecular weight of 697.83 g/mol. Its IUPAC name is 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 174029644
• Molecular Formula: C42H41F2N7O
• Molecular Weight: 697.83 g/mol
• Exact Mass: 697.33
• IUPAC Name: 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
• SMILES: Cc1c(Nc2nc(C(F)F)cc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C)C4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C42H41F2N7O/c1-25-12-15-51(22-25)23-28-16-31(20-45)39-36(18-28)49-42(52-39)34-10-6-8-32(26(34)2)33-9-7-11-35(27(33)3)47-41-38-30(19-37(48-41)40(43)44)17-29(21-46-38)24-50-13-4-5-14-50/h6-11,16-19,21,25,40H,4-5,12-15,22-24H2,1-3H3,(H,47,48)/t25-/m0/s1
• InChIKey: LHFBGQULYJJUCO-VWLOTQADSA-N
• XLogP: 9.71
• TPSA: 94.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.83
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?

The IUPAC name of 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile (CID 174029644) is 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile.

What is the SMILES notation for 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?

The canonical SMILES for 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nc(C(F)F)cc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C)C4)cc(C#N)c3o2)c1C.

What is the InChIKey of 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?

The InChIKey is LHFBGQULYJJUCO-VWLOTQADSA-N. The full InChI is InChI=1S/C42H41F2N7O/c1-25-12-15-51(22-25)23-28-16-31(20-45)39-36(18-28)49-42(52-39)34-10-6-8-32(26(34)2)33-9-7-11-35(27(33)3)47-41-38-30(19-37(48-41)40(43)44)17-29(21-46-38)24-50-13-4-5-14-50/h6-11,16-19,21,25,40H,4-5,12-15,22-24H2,1-3H3,(H,47,48)/t25-/m0/s1.

What are the key properties of 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile?

2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 697.83 g/mol, XLogP of 9.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 174029644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).