1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C26H26F3N5O2 — CID 164918222

About 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918222) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918222
• Molecular Formula: C26H26F3N5O2
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.20
• IUPAC Name: 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(C#N)CC3)c(OC3CCOCC3)nc2n1
• InChI: InChI=1S/C26H26F3N5O2/c1-14(17-4-3-5-18(21(17)27)22(28)29)31-23-19-12-20(26(13-30)8-9-26)25(34-24(19)33-15(2)32-23)36-16-6-10-35-11-7-16/h3-5,12,14,16,22H,6-11H2,1-2H3,(H,31,32,33,34)/t14-/m1/s1
• InChIKey: JSTHULQKVUOMGX-CQSZACIVSA-N
• XLogP: 5.70
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918222) is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C3(C#N)CC3)c(OC3CCOCC3)nc2n1.

What is the InChIKey of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is JSTHULQKVUOMGX-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-14(17-4-3-5-18(21(17)27)22(28)29)31-23-19-12-20(26(13-30)8-9-26)25(34-24(19)33-15(2)32-23)36-16-6-10-35-11-7-16/h3-5,12,14,16,22H,6-11H2,1-2H3,(H,31,32,33,34)/t14-/m1/s1.

What are the key properties of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 497.52 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).