2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C32H36F3N9O2 — CID 71257238

About 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 71257238) has the molecular formula C32H36F3N9O2 and a molecular weight of 635.70 g/mol. Its IUPAC name is 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 71257238
• Molecular Formula: C32H36F3N9O2
• Molecular Weight: 635.70 g/mol
• Exact Mass: 635.29
• IUPAC Name: 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCC(Oc3cc(CN4CCC[C@H]4CO)cc(C(F)(F)F)n3)CC2)C1
• InChI: InChI=1S/C32H36F3N9O2/c33-32(34,35)27-12-21(15-42-11-1-2-24(42)17-45)13-28(41-27)46-25-5-3-23(4-6-25)43-18-31(19-43,8-9-36)44-16-22(14-40-44)29-26-7-10-37-30(26)39-20-38-29/h7,10,12-14,16,20,23-25,45H,1-6,8,11,15,17-19H2,(H,37,38,39)/t23?,24-,25?/m0/s1
• InChIKey: CBGXLUFDGQPZDQ-BQCMWAFGSA-N
• XLogP: 4.51
• TPSA: 132.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 71257238) is 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCC(Oc3cc(CN4CCC[C@H]4CO)cc(C(F)(F)F)n3)CC2)C1.

What is the InChIKey of 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is CBGXLUFDGQPZDQ-BQCMWAFGSA-N. The full InChI is InChI=1S/C32H36F3N9O2/c33-32(34,35)27-12-21(15-42-11-1-2-24(42)17-45)13-28(41-27)46-25-5-3-23(4-6-25)43-18-31(19-43,8-9-36)44-16-22(14-40-44)29-26-7-10-37-30(26)39-20-38-29/h7,10,12-14,16,20,23-25,45H,1-6,8,11,15,17-19H2,(H,37,38,39)/t23?,24-,25?/m0/s1.

What are the key properties of 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 635.70 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 71257238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).