5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

C22H28N6O2 — CID 164691087

IUPAC5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1CCN(C[C@@H]1CCC[C@@H](Nc3nc4ccccc4o3)C1)C2
InChIInChI=1S/C22H28N6O2/c1-27-18-9-10-28(13-16(18)20(26-27)21(23)29)12-14-5-4-6-15(11-14)24-22-25-17-7-2-3-8-19(17)30-22/h2-3,7-8,14-15H,4-6,9-13H2,1H3,(H2,23,29)(H,24,25)/t14-,15-/m1/s1
InChIKeyOXAVOJIJCHWXQF-HUUCEWRRSA-N
MW408.51 g/mol
LogP2.69
Rot. Bonds5

About 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 164691087) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID164691087
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCn1nc(C(N)=O)c2c1CCN(C[C@@H]1CCC[C@@H](Nc3nc4ccccc4o3)C1)C2
InChIInChI=1S/C22H28N6O2/c1-27-18-9-10-28(13-16(18)20(26-27)21(23)29)12-14-5-4-6-15(11-14)24-22-25-17-7-2-3-8-19(17)30-22/h2-3,7-8,14-15H,4-6,9-13H2,1H3,(H2,23,29)(H,24,25)/t14-,15-/m1/s1
InChIKeyOXAVOJIJCHWXQF-HUUCEWRRSA-N
XLogP2.69
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 164691087) is 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is Cn1nc(C(N)=O)c2c1CCN(C[C@@H]1CCC[C@@H](Nc3nc4ccccc4o3)C1)C2.
What is the InChIKey of 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is OXAVOJIJCHWXQF-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-27-18-9-10-28(13-16(18)20(26-27)21(23)29)12-14-5-4-6-15(11-14)24-22-25-17-7-2-3-8-19(17)30-22/h2-3,7-8,14-15H,4-6,9-13H2,1H3,(H2,23,29)(H,24,25)/t14-,15-/m1/s1.
What are the key properties of 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,3R)-3-(1,3-benzoxazol-2-ylamino)cyclohexyl]methyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 164691087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).