4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile

C22H22N6O2 — CID 118152087

IUPAC4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCc2cccnc2)cc1
InChIInChI=1S/C22H22N6O2/c23-12-16-5-7-19(8-6-16)28-21(30-15-17-3-1-9-25-13-17)11-20(26-28)22(29)27-10-2-4-18(24)14-27/h1,3,5-9,11,13,18H,2,4,10,14-15,24H2/t18-/m1/s1
InChIKeyKKDYPJRIITXHET-GOSISDBHSA-N
MW402.46 g/mol
LogP2.28
Rot. Bonds5

About 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile

4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile (PubChem CID 118152087) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile
PubChem CID118152087
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCc2cccnc2)cc1
InChIInChI=1S/C22H22N6O2/c23-12-16-5-7-19(8-6-16)28-21(30-15-17-3-1-9-25-13-17)11-20(26-28)22(29)27-10-2-4-18(24)14-27/h1,3,5-9,11,13,18H,2,4,10,14-15,24H2/t18-/m1/s1
InChIKeyKKDYPJRIITXHET-GOSISDBHSA-N
XLogP2.28
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile (CID 118152087) is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCc2cccnc2)cc1.
What is the InChIKey of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile?
The InChIKey is KKDYPJRIITXHET-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-12-16-5-7-19(8-6-16)28-21(30-15-17-3-1-9-25-13-17)11-20(26-28)22(29)27-10-2-4-18(24)14-27/h1,3,5-9,11,13,18H,2,4,10,14-15,24H2/t18-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile?
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-3-ylmethoxy)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 118152087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).