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

C29H32FN7O — CID 138961896

IUPACN-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)cc4)cccc3[nH]2)c1
InChIInChI=1S/C29H32FN7O/c1-29(2,3)28(38)33-19-11-17(13-31-14-19)23-12-21-24(15-32-23)36-37-26(21)27-34-22-6-4-5-20(25(22)35-27)16-7-9-18(30)10-8-16/h4-11,13-14,21,23-24,26,32,36-37H,12,15H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyAKNUYFKDHULQRR-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.62
Rot. Bonds4

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

N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 138961896) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
PubChem CID138961896
Molecular FormulaC29H32FN7O
Molecular Weight513.62 g/mol
Exact Mass513.27
IUPAC NameN-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)cc4)cccc3[nH]2)c1
InChIInChI=1S/C29H32FN7O/c1-29(2,3)28(38)33-19-11-17(13-31-14-19)23-12-21-24(15-32-23)36-37-26(21)27-34-22-6-4-5-20(25(22)35-27)16-7-9-18(30)10-8-16/h4-11,13-14,21,23-24,26,32,36-37H,12,15H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyAKNUYFKDHULQRR-UHFFFAOYSA-N
XLogP4.62
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide (CID 138961896) is N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)cc4)cccc3[nH]2)c1.
What is the InChIKey of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is AKNUYFKDHULQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-29(2,3)28(38)33-19-11-17(13-31-14-19)23-12-21-24(15-32-23)36-37-26(21)27-34-22-6-4-5-20(25(22)35-27)16-7-9-18(30)10-8-16/h4-11,13-14,21,23-24,26,32,36-37H,12,15H2,1-3H3,(H,33,38)(H,34,35).
What are the key properties of N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide?
N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 513.62 g/mol, XLogP of 4.62, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 138961896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).