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

C27H29F3N6O2 — CID 164918782

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

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918782) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918782
• Molecular Formula: C27H29F3N6O2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: COc1nc2nc(OC[C@H]3CCCN3C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1(C#N)CC1
• InChI: InChI=1S/C27H29F3N6O2/c1-15(17-7-4-8-18(21(17)28)22(29)30)32-23-19-12-20(27(14-31)9-10-27)25(37-3)33-24(19)35-26(34-23)38-13-16-6-5-11-36(16)2/h4,7-8,12,15-16,22H,5-6,9-11,13H2,1-3H3,(H,32,33,34,35)/t15-,16-/m1/s1
• InChIKey: YSOZVDMAXOAVGE-HZPDHXFCSA-N
• XLogP: 5.31
• TPSA: 96.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918782) is 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]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]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is COc1nc2nc(OC[C@H]3CCCN3C)nc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1(C#N)CC1.

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

The InChIKey is YSOZVDMAXOAVGE-HZPDHXFCSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-15(17-7-4-8-18(21(17)28)22(29)30)32-23-19-12-20(27(14-31)9-10-27)25(37-3)33-24(19)35-26(34-23)38-13-16-6-5-11-36(16)2/h4,7-8,12,15-16,22H,5-6,9-11,13H2,1-3H3,(H,32,33,34,35)/t15-,16-/m1/s1.

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

1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 526.56 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).