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]-3-methylbutanamide

C29H32FN7O — CID 138961895

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]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)cc4)cccc3[nH]2)c1
InChIInChI=1S/C29H32FN7O/c1-16(2)10-26(38)33-20-11-18(13-31-14-20)24-12-22-25(15-32-24)36-37-28(22)29-34-23-5-3-4-21(27(23)35-29)17-6-8-19(30)9-7-17/h3-9,11,13-14,16,22,24-25,28,32,36-37H,10,12,15H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyPJITXRQEKMRHRK-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.62
Rot. Bonds6

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]-3-methylbutanamide

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]-3-methylbutanamide (PubChem CID 138961895) 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]-3-methylbutanamide.

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]-3-methylbutanamide
PubChem CID138961895
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]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4ccc(F)cc4)cccc3[nH]2)c1
InChIInChI=1S/C29H32FN7O/c1-16(2)10-26(38)33-20-11-18(13-31-14-20)24-12-22-25(15-32-24)36-37-28(22)29-34-23-5-3-4-21(27(23)35-29)17-6-8-19(30)9-7-17/h3-9,11,13-14,16,22,24-25,28,32,36-37H,10,12,15H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyPJITXRQEKMRHRK-UHFFFAOYSA-N
XLogP4.62
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
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]-3-methylbutanamide 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]-3-methylbutanamide?
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]-3-methylbutanamide (CID 138961895) 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]-3-methylbutanamide.
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]-3-methylbutanamide?
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]-3-methylbutanamide is CC(C)CC(=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]-3-methylbutanamide?
The InChIKey is PJITXRQEKMRHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-16(2)10-26(38)33-20-11-18(13-31-14-20)24-12-22-25(15-32-24)36-37-28(22)29-34-23-5-3-4-21(27(23)35-29)17-6-8-19(30)9-7-17/h3-9,11,13-14,16,22,24-25,28,32,36-37H,10,12,15H2,1-2H3,(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]-3-methylbutanamide?
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]-3-methylbutanamide has a molecular weight of 513.62 g/mol, XLogP of 4.62, 6 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]-3-methylbutanamide is sourced from PubChem (CID 138961895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).