8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one

C31H39F2N5O3S — CID 171598812

About 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171598812) has the molecular formula C31H39F2N5O3S and a molecular weight of 599.75 g/mol. Its IUPAC name is 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171598812
• Molecular Formula: C31H39F2N5O3S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.27
• IUPAC Name: 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(C(C)C)CC3)C2)ccc1Nc1ncc2cc(C(F)F)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C31H39F2N5O3S/c1-19(2)37-12-10-31(11-13-37)16-24(17-31)42(40,41)23-8-9-26(20(3)14-23)35-30-34-18-21-15-25(27(32)33)29(39)38(28(21)36-30)22-6-4-5-7-22/h8-9,14-15,18-19,22,24,27H,4-7,10-13,16-17H2,1-3H3,(H,34,35,36)
• InChIKey: JCRFZJOZOXOTQI-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 171598812) is 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)(=O)C2CC3(CCN(C(C)C)CC3)C2)ccc1Nc1ncc2cc(C(F)F)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JCRFZJOZOXOTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N5O3S/c1-19(2)37-12-10-31(11-13-37)16-24(17-31)42(40,41)23-8-9-26(20(3)14-23)35-30-34-18-21-15-25(27(32)33)29(39)38(28(21)36-30)22-6-4-5-7-22/h8-9,14-15,18-19,22,24,27H,4-7,10-13,16-17H2,1-3H3,(H,34,35,36).

What are the key properties of 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 599.75 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-6-(difluoromethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171598812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).