N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide

C24H24F3N5O4 — CID 167513877

About N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide

N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide (PubChem CID 167513877) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide
• PubChem CID: 167513877
• Molecular Formula: C24H24F3N5O4
• Molecular Weight: 503.48 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide
• SMILES: COC(C(=O)NC1(C#N)CC1)c1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OC=CO1
• InChI: InChI=1S/C24H24F3N5O4/c1-12(14-5-4-6-15(17(14)25)20(26)27)29-21-16(23-35-9-10-36-23)18(30-13(2)31-21)19(34-3)22(33)32-24(11-28)7-8-24/h4-6,9-10,12,19-20,23H,7-8H2,1-3H3,(H,32,33)(H,29,30,31)/t12-,19?/m1/s1
• InChIKey: UQSRYWUMWHRNTQ-ISGGMURCSA-N
• XLogP: 4.41
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide?

The IUPAC name of N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide (CID 167513877) is N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide is COC(C(=O)NC1(C#N)CC1)c1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OC=CO1.

What is the InChIKey of N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide?

The InChIKey is UQSRYWUMWHRNTQ-ISGGMURCSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c1-12(14-5-4-6-15(17(14)25)20(26)27)29-21-16(23-35-9-10-36-23)18(30-13(2)31-21)19(34-3)22(33)32-24(11-28)7-8-24/h4-6,9-10,12,19-20,23H,7-8H2,1-3H3,(H,32,33)(H,29,30,31)/t12-,19?/m1/s1.

What are the key properties of N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide?

N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide has a molecular weight of 503.48 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxol-2-yl)-2-methylpyrimidin-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 167513877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).