1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C23H18F3N5 — CID 164919170

About 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164919170) has the molecular formula C23H18F3N5 and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164919170
• Molecular Formula: C23H18F3N5
• Molecular Weight: 421.43 g/mol
• Exact Mass: 421.15
• IUPAC Name: 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: C#Cc1nc(NCc2cccc(C(F)F)c2F)c2cc(C3(C#N)CC3)c(CC)nc2n1
• InChI: InChI=1S/C23H18F3N5/c1-3-17-16(23(12-27)8-9-23)10-15-21(30-18(4-2)31-22(15)29-17)28-11-13-6-5-7-14(19(13)24)20(25)26/h2,5-7,10,20H,3,8-9,11H2,1H3,(H,28,29,30,31)
• InChIKey: AIBWZLJNLKPDDO-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.43
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164919170) is 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is C#Cc1nc(NCc2cccc(C(F)F)c2F)c2cc(C3(C#N)CC3)c(CC)nc2n1.

What is the InChIKey of 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is AIBWZLJNLKPDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5/c1-3-17-16(23(12-27)8-9-23)10-15-21(30-18(4-2)31-22(15)29-17)28-11-13-6-5-7-14(19(13)24)20(25)26/h2,5-7,10,20H,3,8-9,11H2,1H3,(H,28,29,30,31).

What are the key properties of 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 421.43 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-7-ethyl-2-ethynylpyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164919170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).