4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide

C27H27F2N5O4S — CID 170544991

About 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide

4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide (PubChem CID 170544991) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
• PubChem CID: 170544991
• Molecular Formula: C27H27F2N5O4S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.18
• IUPAC Name: 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
• SMILES: COC[C@H](C)Nc1cccc(-c2ccc3cnc(CNC(=O)c4ccc(C(F)F)c(S(C)(=O)=O)c4)cc3n2)n1
• InChI: InChI=1S/C27H27F2N5O4S/c1-16(15-38-2)32-25-6-4-5-21(34-25)22-10-8-18-13-30-19(12-23(18)33-22)14-31-27(35)17-7-9-20(26(28)29)24(11-17)39(3,36)37/h4-13,16,26H,14-15H2,1-3H3,(H,31,35)(H,32,34)/t16-/m0/s1
• InChIKey: PAEMNCNGMYXNJK-INIZCTEOSA-N
• XLogP: 4.41
• TPSA: 123.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?

The IUPAC name of 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide (CID 170544991) is 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide.

What is the SMILES notation for 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?

The canonical SMILES for 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide is COC[C@H](C)Nc1cccc(-c2ccc3cnc(CNC(=O)c4ccc(C(F)F)c(S(C)(=O)=O)c4)cc3n2)n1.

What is the InChIKey of 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?

The InChIKey is PAEMNCNGMYXNJK-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-16(15-38-2)32-25-6-4-5-21(34-25)22-10-8-18-13-30-19(12-23(18)33-22)14-31-27(35)17-7-9-20(26(28)29)24(11-17)39(3,36)37/h4-13,16,26H,14-15H2,1-3H3,(H,31,35)(H,32,34)/t16-/m0/s1.

What are the key properties of 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide?

4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide has a molecular weight of 555.61 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-N-[[2-[6-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 170544991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).