4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide

C26H30F3N5O3 — CID 166884861

About 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 166884861) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide
• PubChem CID: 166884861
• Molecular Formula: C26H30F3N5O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.23
• IUPAC Name: 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(O)CCC(C(=O)N(C)C)CC3)c(=O)[nH]c2n1
• InChI: InChI=1S/C26H30F3N5O3/c1-13(16-6-5-7-17(20(16)27)21(28)29)30-22-18-12-19(24(35)33-23(18)32-14(2)31-22)26(37)10-8-15(9-11-26)25(36)34(3)4/h5-7,12-13,15,21,37H,8-11H2,1-4H3,(H2,30,31,32,33,35)/t13-,15?,26?/m1/s1
• InChIKey: VVUHXPAYZJMOSW-FMXIYXTKSA-N
• XLogP: 4.34
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide?

The IUPAC name of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide (CID 166884861) is 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(O)CCC(C(=O)N(C)C)CC3)c(=O)[nH]c2n1.

What is the InChIKey of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide?

The InChIKey is VVUHXPAYZJMOSW-FMXIYXTKSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-13(16-6-5-7-17(20(16)27)21(28)29)30-22-18-12-19(24(35)33-23(18)32-14(2)31-22)26(37)10-8-15(9-11-26)25(36)34(3)4/h5-7,12-13,15,21,37H,8-11H2,1-4H3,(H2,30,31,32,33,35)/t13-,15?,26?/m1/s1.

What are the key properties of 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide?

4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-4-hydroxy-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 166884861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).