(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)

C36H36F6N10O2 — CID 162078631

IUPAC(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)
SMILESCCC[C@@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.CCC[C@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/2C16H17N5.2C2HF3O/c2*1-2-3-13(4-7-17)21-11-12(10-20-21)14-5-8-18-16-15(14)6-9-19-16;2*3-2(4,5)1-6/h2*5-6,8-11,13H,2-4H2,1H3,(H,18,19);2*1H/t2*13-;;/m10../s1
InChIKeyZCAQXJYMQMQYOL-XMJBXFDUSA-N
MW754.74 g/mol
LogP8.86
Rot. Bonds10

About (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)

(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 162078631) has the molecular formula C36H36F6N10O2 and a molecular weight of 754.74 g/mol. Its IUPAC name is (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

Compound Name(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)
PubChem CID162078631
Molecular FormulaC36H36F6N10O2
Molecular Weight754.74 g/mol
Exact Mass754.29
IUPAC Name(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)
SMILESCCC[C@@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.CCC[C@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/2C16H17N5.2C2HF3O/c2*1-2-3-13(4-7-17)21-11-12(10-20-21)14-5-8-18-16-15(14)6-9-19-16;2*3-2(4,5)1-6/h2*5-6,8-11,13H,2-4H2,1H3,(H,18,19);2*1H/t2*13-;;/m10../s1
InChIKeyZCAQXJYMQMQYOL-XMJBXFDUSA-N
XLogP8.86
TPSA174.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.74
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) with MolForge

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Related Compounds

US9999619, Example 329
CID 67391831
US10294229, Example 260
CID 124160359
US10294229, Example 255
CID 124160634
US10695337, Example 331
CID 166595799
US10695337, Example 330
CID 166595929
PF-04880594
CID 53356806
5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168216538
5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773043
5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773641
5-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168774078
(3S)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile
CID 176733034
(3R)-7,7,7-trifluoro-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanenitrile
CID 176733035

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)?
The IUPAC name of (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) (CID 162078631) is (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde).
What is the SMILES notation for (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)?
The canonical SMILES for (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) is CCC[C@@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.CCC[C@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F.
What is the InChIKey of (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)?
The InChIKey is ZCAQXJYMQMQYOL-XMJBXFDUSA-N. The full InChI is InChI=1S/2C16H17N5.2C2HF3O/c2*1-2-3-13(4-7-17)21-11-12(10-20-21)14-5-8-18-16-15(14)6-9-19-16;2*3-2(4,5)1-6/h2*5-6,8-11,13H,2-4H2,1H3,(H,18,19);2*1H/t2*13-;;/m10../s1.
What are the key properties of (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde)?
(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 754.74 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]hexanenitrile;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 162078631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).