(5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

C30H36F3N9O2 — CID 126584018

About (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile

(5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (PubChem CID 126584018) has the molecular formula C30H36F3N9O2 and a molecular weight of 611.67 g/mol. Its IUPAC name is (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

Molecular Properties

• Compound Name: (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
• PubChem CID: 126584018
• Molecular Formula: C30H36F3N9O2
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.29
• IUPAC Name: (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
• SMILES: C[C@@H](CO)NCc1cc(OC2CCN([C@@H](CCCC#N)Cn3cc(-c4ncnc5[nH]ccc45)cn3)CC2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C30H36F3N9O2/c1-20(18-43)36-14-21-12-26(30(31,32)33)40-27(13-21)44-24-6-10-41(11-7-24)23(4-2-3-8-34)17-42-16-22(15-39-42)28-25-5-9-35-29(25)38-19-37-28/h5,9,12-13,15-16,19-20,23-24,36,43H,2-4,6-7,10-11,14,17-18H2,1H3,(H,35,37,38)/t20-,23-/m0/s1
• InChIKey: ZDFYTFLTTRZPKG-REWPJTCUSA-N
• XLogP: 4.31
• TPSA: 140.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The IUPAC name of (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile (CID 126584018) is (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile.

What is the SMILES notation for (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The canonical SMILES for (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is C[C@@H](CO)NCc1cc(OC2CCN([C@@H](CCCC#N)Cn3cc(-c4ncnc5[nH]ccc45)cn3)CC2)nc(C(F)(F)F)c1.

What is the InChIKey of (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

The InChIKey is ZDFYTFLTTRZPKG-REWPJTCUSA-N. The full InChI is InChI=1S/C30H36F3N9O2/c1-20(18-43)36-14-21-12-26(30(31,32)33)40-27(13-21)44-24-6-10-41(11-7-24)23(4-2-3-8-34)17-42-16-22(15-39-42)28-25-5-9-35-29(25)38-19-37-28/h5,9,12-13,15-16,19-20,23-24,36,43H,2-4,6-7,10-11,14,17-18H2,1H3,(H,35,37,38)/t20-,23-/m0/s1.

What are the key properties of (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile?

(5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile has a molecular weight of 611.67 g/mol, XLogP of 4.31, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[4-[[4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile is sourced from PubChem (CID 126584018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).