7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C31H35ClF2N8O3S — CID 164925241

About 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 164925241) has the molecular formula C31H35ClF2N8O3S and a molecular weight of 673.19 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 164925241
• Molecular Formula: C31H35ClF2N8O3S
• Molecular Weight: 673.19 g/mol
• Exact Mass: 672.22
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCCC(S(=O)(=O)n4cnc(C(F)F)n4)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C31H35ClF2N8O3S/c1-39-13-4-8-21(39)18-45-31-36-25-17-40(26-11-3-7-20-6-2-10-24(32)27(20)26)15-12-23(25)30(37-31)41-14-5-9-22(16-41)46(43,44)42-19-35-29(38-42)28(33)34/h2-3,6-7,10-11,19,21-22,28H,4-5,8-9,12-18H2,1H3/t21-,22?/m0/s1
• InChIKey: GVJHVNPMXWKEBJ-HMTLIYDFSA-N
• XLogP: 4.69
• TPSA: 109.58 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.19
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 164925241) is 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CN1CCC[C@H]1COc1nc2c(c(N3CCCC(S(=O)(=O)n4cnc(C(F)F)n4)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is GVJHVNPMXWKEBJ-HMTLIYDFSA-N. The full InChI is InChI=1S/C31H35ClF2N8O3S/c1-39-13-4-8-21(39)18-45-31-36-25-17-40(26-11-3-7-20-6-2-10-24(32)27(20)26)15-12-23(25)30(37-31)41-14-5-9-22(16-41)46(43,44)42-19-35-29(38-42)28(33)34/h2-3,6-7,10-11,19,21-22,28H,4-5,8-9,12-18H2,1H3/t21-,22?/m0/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 673.19 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[3-[[3-(difluoromethyl)-1,2,4-triazol-1-yl]sulfonyl]piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 164925241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).