1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone

C26H28F5N5O2 — CID 163365500

About 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone

1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone (PubChem CID 163365500) has the molecular formula C26H28F5N5O2 and a molecular weight of 537.53 g/mol. Its IUPAC name is 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
• PubChem CID: 163365500
• Molecular Formula: C26H28F5N5O2
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.22
• IUPAC Name: 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C)nc3nc2OC(F)F)CC1
• InChI: InChI=1S/C26H28F5N5O2/c1-13-18(6-5-7-21(13)26(29,30)31)14(2)32-22-20-12-19(17-8-10-36(11-9-17)16(4)37)24(38-25(27)28)35-23(20)34-15(3)33-22/h5-7,12,14,17,25H,8-11H2,1-4H3,(H,32,33,34,35)/t14-/m1/s1
• InChIKey: OTRWUDLCUDGPIZ-CQSZACIVSA-N
• XLogP: 6.16
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone (CID 163365500) is 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4C)nc(C)nc3nc2OC(F)F)CC1.

What is the InChIKey of 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?

The InChIKey is OTRWUDLCUDGPIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C26H28F5N5O2/c1-13-18(6-5-7-21(13)26(29,30)31)14(2)32-22-20-12-19(17-8-10-36(11-9-17)16(4)37)24(38-25(27)28)35-23(20)34-15(3)33-22/h5-7,12,14,17,25H,8-11H2,1-4H3,(H,32,33,34,35)/t14-/m1/s1.

What are the key properties of 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone?

1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone has a molecular weight of 537.53 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(difluoromethoxy)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 163365500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).