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

C32H28F6N10O2 — CID 158106145

IUPAC(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)
SMILESC[C@@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.C[C@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/2C14H13N5.2C2HF3O/c2*1-10(2-5-15)19-9-11(8-18-19)12-3-6-16-14-13(12)4-7-17-14;2*3-2(4,5)1-6/h2*3-4,6-10H,2H2,1H3,(H,16,17);2*1H/t2*10-;;/m10../s1
InChIKeyFPVWJJQILKRHIX-URVPKTFKSA-N
MW698.63 g/mol
LogP7.30
Rot. Bonds6

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

(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 158106145) has the molecular formula C32H28F6N10O2 and a molecular weight of 698.63 g/mol. Its IUPAC name is (3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

Compound Name(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)
PubChem CID158106145
Molecular FormulaC32H28F6N10O2
Molecular Weight698.63 g/mol
Exact Mass698.23
IUPAC Name(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)
SMILESC[C@@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.C[C@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/2C14H13N5.2C2HF3O/c2*1-10(2-5-15)19-9-11(8-18-19)12-3-6-16-14-13(12)4-7-17-14;2*3-2(4,5)1-6/h2*3-4,6-10H,2H2,1H3,(H,16,17);2*1H/t2*10-;;/m10../s1
InChIKeyFPVWJJQILKRHIX-URVPKTFKSA-N
XLogP7.30
TPSA174.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.63
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

US9999619, Example 307
CID 67391282
US9999619, Example 331
CID 67391516
US9999619, Example 329
CID 67391831
5-(1-isopropyl-5-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 78318673
6-{[1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]amino}-4-(5-methylpyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 86287739
US10294229, Example 260
CID 124160359
US10294229, Example 255
CID 124160634
3-methyl-4-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 139406122
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)?
The IUPAC name of (3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) (CID 158106145) is (3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde).
What is the SMILES notation for (3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)?
The canonical SMILES for (3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) is C[C@@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.C[C@H](CC#N)n1cc(-c2ccnc3[nH]ccc23)cn1.O=CC(F)(F)F.O=CC(F)(F)F.
What is the InChIKey of (3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)?
The InChIKey is FPVWJJQILKRHIX-URVPKTFKSA-N. The full InChI is InChI=1S/2C14H13N5.2C2HF3O/c2*1-10(2-5-15)19-9-11(8-18-19)12-3-6-16-14-13(12)4-7-17-14;2*3-2(4,5)1-6/h2*3-4,6-10H,2H2,1H3,(H,16,17);2*1H/t2*10-;;/m10../s1.
What are the key properties of (3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde)?
(3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 698.63 g/mol, XLogP of 7.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;(3R)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]butanenitrile;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 158106145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).