1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide

C30H31F3N6O3S — CID 135327833

About 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide

1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide (PubChem CID 135327833) has the molecular formula C30H31F3N6O3S and a molecular weight of 612.68 g/mol. Its IUPAC name is 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
• PubChem CID: 135327833
• Molecular Formula: C30H31F3N6O3S
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.21
• IUPAC Name: 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide
• SMILES: Cc1ccc2c(NS(=O)(=O)C[C@H]3CCC3(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1
• InChI: InChI=1S/C30H31F3N6O3S/c1-18-6-7-21-22(8-9-24(31)26(21)39-43(40,41)17-19-10-12-30(19,32)33)27(18)42-28-23(5-3-14-35-28)25-11-15-36-29(38-25)37-20-4-2-13-34-16-20/h3,5-9,11,14-15,19-20,34,39H,2,4,10,12-13,16-17H2,1H3,(H,36,37,38)/t19-,20?/m1/s1
• InChIKey: UQGSQTUKGBOPPI-FIWHBWSRSA-N
• XLogP: 5.88
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The IUPAC name of 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide (CID 135327833) is 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide.

What is the SMILES notation for 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The canonical SMILES for 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide is Cc1ccc2c(NS(=O)(=O)C[C@H]3CCC3(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1.

What is the InChIKey of 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

The InChIKey is UQGSQTUKGBOPPI-FIWHBWSRSA-N. The full InChI is InChI=1S/C30H31F3N6O3S/c1-18-6-7-21-22(8-9-24(31)26(21)39-43(40,41)17-19-10-12-30(19,32)33)27(18)42-28-23(5-3-14-35-28)25-11-15-36-29(38-25)37-20-4-2-13-34-16-20/h3,5-9,11,14-15,19-20,34,39H,2,4,10,12-13,16-17H2,1H3,(H,36,37,38)/t19-,20?/m1/s1.

What are the key properties of 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide?

1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide has a molecular weight of 612.68 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-2,2-difluorocyclobutyl]-N-[2-fluoro-6-methyl-5-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 135327833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).