1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C24H22F3N5O2 — CID 164918184

About 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918184) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918184
• Molecular Formula: C24H22F3N5O2
• Molecular Weight: 469.47 g/mol
• Exact Mass: 469.17
• IUPAC Name: 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: C[C@@H](Nc1ncnc2nc(O[C@H]3CCOC3)c(C3(C#N)CC3)cc12)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C24H22F3N5O2/c1-13(15-3-2-4-16(19(15)25)20(26)27)31-21-17-9-18(24(11-28)6-7-24)23(32-22(17)30-12-29-21)34-14-5-8-33-10-14/h2-4,9,12-14,20H,5-8,10H2,1H3,(H,29,30,31,32)/t13-,14+/m1/s1
• InChIKey: IKQVYVMCKOSCAW-KGLIPLIRSA-N
• XLogP: 5.00
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.47
LogP ≤ 5	5.00
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]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918184) is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[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]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is C[C@@H](Nc1ncnc2nc(O[C@H]3CCOC3)c(C3(C#N)CC3)cc12)c1cccc(C(F)F)c1F.

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

The InChIKey is IKQVYVMCKOSCAW-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-13(15-3-2-4-16(19(15)25)20(26)27)31-21-17-9-18(24(11-28)6-7-24)23(32-22(17)30-12-29-21)34-14-5-8-33-10-14/h2-4,9,12-14,20H,5-8,10H2,1H3,(H,29,30,31,32)/t13-,14+/m1/s1.

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

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 469.47 g/mol, XLogP of 5.00, 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]-7-[(3S)-oxolan-3-yl]oxypyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).