N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide

C27H29F2N9O6S2 — CID 164925944

About N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide

N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide (PubChem CID 164925944) has the molecular formula C27H29F2N9O6S2 and a molecular weight of 677.72 g/mol. Its IUPAC name is N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide
• PubChem CID: 164925944
• Molecular Formula: C27H29F2N9O6S2
• Molecular Weight: 677.72 g/mol
• Exact Mass: 677.17
• IUPAC Name: N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide
• SMILES: CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(CC(=O)Nc4ccc(S(=O)(=O)n5cnc(C6CC6)n5)cc4)c3n2)CC1
• InChI: InChI=1S/C27H29F2N9O6S2/c1-45(41,42)36-10-8-19(9-11-36)33-27-30-13-17-12-21(23(28)29)26(40)37(25(17)34-27)14-22(39)32-18-4-6-20(7-5-18)46(43,44)38-15-31-24(35-38)16-2-3-16/h4-7,12-13,15-16,19,23H,2-3,8-11,14H2,1H3,(H,32,39)(H,30,33,34)
• InChIKey: USCMUBXYRFOVPU-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 191.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.72
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide?

The IUPAC name of N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide (CID 164925944) is N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide.

What is the SMILES notation for N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide?

The canonical SMILES for N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide is CS(=O)(=O)N1CCC(Nc2ncc3cc(C(F)F)c(=O)n(CC(=O)Nc4ccc(S(=O)(=O)n5cnc(C6CC6)n5)cc4)c3n2)CC1.

What is the InChIKey of N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide?

The InChIKey is USCMUBXYRFOVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N9O6S2/c1-45(41,42)36-10-8-19(9-11-36)33-27-30-13-17-12-21(23(28)29)26(40)37(25(17)34-27)14-22(39)32-18-4-6-20(7-5-18)46(43,44)38-15-31-24(35-38)16-2-3-16/h4-7,12-13,15-16,19,23H,2-3,8-11,14H2,1H3,(H,32,39)(H,30,33,34).

What are the key properties of N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide?

N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide has a molecular weight of 677.72 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-2-[6-(difluoromethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetamide is sourced from PubChem (CID 164925944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).