N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide

C31H34FN5O4S — CID 176665579

About N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide

N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide (PubChem CID 176665579) has the molecular formula C31H34FN5O4S and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide
• PubChem CID: 176665579
• Molecular Formula: C31H34FN5O4S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NCc2cc3nc(-c4ccc(F)c(N5C[C@H](C)C[C@H](C)C5)n4)ccc3cn2)cc1S(=O)(=O)CCO
• InChI: InChI=1S/C31H34FN5O4S/c1-19-12-20(2)18-37(17-19)30-25(32)7-9-27(36-30)26-8-6-23-15-33-24(14-28(23)35-26)16-34-31(39)22-5-4-21(3)29(13-22)42(40,41)11-10-38/h4-9,13-15,19-20,38H,10-12,16-18H2,1-3H3,(H,34,39)/t19-,20+
• InChIKey: NZIWZFAWJAHQES-BGYRXZFFSA-N
• XLogP: 4.32
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide?

The IUPAC name of N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide (CID 176665579) is N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide.

What is the SMILES notation for N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide?

The canonical SMILES for N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide is Cc1ccc(C(=O)NCc2cc3nc(-c4ccc(F)c(N5C[C@H](C)C[C@H](C)C5)n4)ccc3cn2)cc1S(=O)(=O)CCO.

What is the InChIKey of N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide?

The InChIKey is NZIWZFAWJAHQES-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H34FN5O4S/c1-19-12-20(2)18-37(17-19)30-25(32)7-9-27(36-30)26-8-6-23-15-33-24(14-28(23)35-26)16-34-31(39)22-5-4-21(3)29(13-22)42(40,41)11-10-38/h4-9,13-15,19-20,38H,10-12,16-18H2,1-3H3,(H,34,39)/t19-,20+.

What are the key properties of N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide?

N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide has a molecular weight of 591.71 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfonyl)-4-methylbenzamide is sourced from PubChem (CID 176665579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).