(4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile

C30H38F3N9O2 — CID 130343102

About (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile

(4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile (PubChem CID 130343102) has the molecular formula C30H38F3N9O2 and a molecular weight of 613.69 g/mol. Its IUPAC name is (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile.

Molecular Properties

• Compound Name: (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile
• PubChem CID: 130343102
• Molecular Formula: C30H38F3N9O2
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.31
• IUPAC Name: (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile
• SMILES: C[C@H](O)CNCc1cc(OC(CCN)CCC[C@@H](CCC#N)Cn2cc(-c3ncnc4[nH]ccc34)cn2)nc(C(F)(F)F)c1
• InChI: InChI=1S/C30H38F3N9O2/c1-20(43)14-36-15-22-12-26(30(31,32)33)41-27(13-22)44-24(7-10-35)6-2-4-21(5-3-9-34)17-42-18-23(16-40-42)28-25-8-11-37-29(25)39-19-38-28/h8,11-13,16,18-21,24,36,43H,2-7,10,14-15,17,35H2,1H3,(H,37,38,39)/t20-,21-,24?/m0/s1
• InChIKey: CQEWRICVJCKDAO-GAIPOIILSA-N
• XLogP: 4.59
• TPSA: 163.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile?

The IUPAC name of (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile (CID 130343102) is (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile.

What is the SMILES notation for (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile?

The canonical SMILES for (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile is C[C@H](O)CNCc1cc(OC(CCN)CCC[C@@H](CCC#N)Cn2cc(-c3ncnc4[nH]ccc34)cn2)nc(C(F)(F)F)c1.

What is the InChIKey of (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile?

The InChIKey is CQEWRICVJCKDAO-GAIPOIILSA-N. The full InChI is InChI=1S/C30H38F3N9O2/c1-20(43)14-36-15-22-12-26(30(31,32)33)41-27(13-22)44-24(7-10-35)6-2-4-21(5-3-9-34)17-42-18-23(16-40-42)28-25-8-11-37-29(25)39-19-38-28/h8,11-13,16,18-21,24,36,43H,2-7,10,14-15,17,35H2,1H3,(H,37,38,39)/t20-,21-,24?/m0/s1.

What are the key properties of (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile?

(4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile has a molecular weight of 613.69 g/mol, XLogP of 4.59, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-10-amino-8-[[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-4-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]decanenitrile is sourced from PubChem (CID 130343102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).