2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

C23H30N6 — CID 118297939

IUPAC2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(N2CC(CC#N)(N3CCC(N[C@@H]4CC4c4ccccc4)CC3)C2)cn1
InChIInChI=1S/C23H30N6/c1-27-15-20(14-25-27)28-16-23(17-28,9-10-24)29-11-7-19(8-12-29)26-22-13-21(22)18-5-3-2-4-6-18/h2-6,14-15,19,21-22,26H,7-9,11-13,16-17H2,1H3/t21?,22-/m1/s1
InChIKeyYSIRGVBHKRVSKU-FOIFJWKZSA-N
MW390.54 g/mol
LogP2.50
Rot. Bonds6

About 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297939) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297939
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(N2CC(CC#N)(N3CCC(N[C@@H]4CC4c4ccccc4)CC3)C2)cn1
InChIInChI=1S/C23H30N6/c1-27-15-20(14-25-27)28-16-23(17-28,9-10-24)29-11-7-19(8-12-29)26-22-13-21(22)18-5-3-2-4-6-18/h2-6,14-15,19,21-22,26H,7-9,11-13,16-17H2,1H3/t21?,22-/m1/s1
InChIKeyYSIRGVBHKRVSKU-FOIFJWKZSA-N
XLogP2.50
TPSA60.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

US10513493, Example 17
CID 118290486
US9994546, Example 80
CID 118297896
US9994546, Example 100
CID 118297943
1-[(2-cyanophenyl)methyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 51098381
3-[3-Phenyl-4-[[(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]pyrazol-1-yl]propanenitrile
CID 9114158
1-(2-{4-[(benzylamino)methyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidine-4-carbonitrile
CID 50966937
3,5-Dimethyl-1-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]piperazine
CID 75509539
1-(3-(3,3-difluoroazetidin-1-yl)-1-phenylpropyl)-1H-pyrazol-4-amine
CID 90036924
1-((1-(2-fluoroethyl)piperidin-4-yl)(phenyl)methyl)-1H-pyrazol-4-amine
CID 90037111
1-((1-(2-fluoroethyl)azetidin-3-yl)(phenyl)methyl)-1H-pyrazol-4-amine
CID 90037978
4-[[4-[5-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]amino]-2H-pyridin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 141328338
1-[(3-Fluoroazetidin-3-yl)-phenylmethyl]pyrazol-4-amine
CID 141401687

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297939) is 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is Cn1cc(N2CC(CC#N)(N3CCC(N[C@@H]4CC4c4ccccc4)CC3)C2)cn1.
What is the InChIKey of 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is YSIRGVBHKRVSKU-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H30N6/c1-27-15-20(14-25-27)28-16-23(17-28,9-10-24)29-11-7-19(8-12-29)26-22-13-21(22)18-5-3-2-4-6-18/h2-6,14-15,19,21-22,26H,7-9,11-13,16-17H2,1H3/t21?,22-/m1/s1.
What are the key properties of 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 390.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrazol-4-yl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).