N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C25H31N7O — CID 138961932

IUPACN-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3ccccc3[nH]2)c1)C1CCCCC1
InChIInChI=1S/C25H31N7O/c33-25(15-6-2-1-3-7-15)28-17-10-16(12-26-13-17)21-11-18-22(14-27-21)31-32-23(18)24-29-19-8-4-5-9-20(19)30-24/h4-5,8-10,12-13,15,18,21-23,27,31-32H,1-3,6-7,11,14H2,(H,28,33)(H,29,30)
InChIKeyVQEPKPZCLHHILB-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.35
Rot. Bonds4

About N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 138961932) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID138961932
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC NameN-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESO=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3ccccc3[nH]2)c1)C1CCCCC1
InChIInChI=1S/C25H31N7O/c33-25(15-6-2-1-3-7-15)28-17-10-16(12-26-13-17)21-11-18-22(14-27-21)31-32-23(18)24-29-19-8-4-5-9-20(19)30-24/h4-5,8-10,12-13,15,18,21-23,27,31-32H,1-3,6-7,11,14H2,(H,28,33)(H,29,30)
InChIKeyVQEPKPZCLHHILB-UHFFFAOYSA-N
XLogP3.35
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Related Compounds

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CID 24066854
CID 10325245
CID 10325245
CID 23562989
CID 23562989
CID 162506662
CID 162506662
CID 23646219
CID 23646219
CID 23646224
CID 23646224
CID 23646225
CID 23646225
CID 24818949
CID 24818949
CID 11409661
CID 11409661
CID 165415031
CID 165415031

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 138961932) is N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is O=C(Nc1cncc(C2CC3C(CN2)NNC3c2nc3ccccc3[nH]2)c1)C1CCCCC1.
What is the InChIKey of N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is VQEPKPZCLHHILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c33-25(15-6-2-1-3-7-15)28-17-10-16(12-26-13-17)21-11-18-22(14-27-21)31-32-23(18)24-29-19-8-4-5-9-20(19)30-24/h4-5,8-10,12-13,15,18,21-23,27,31-32H,1-3,6-7,11,14H2,(H,28,33)(H,29,30).
What are the key properties of N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.35, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 138961932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).