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

C33H42FN9O — CID 138961980

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide
SMILESCCCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cccc3[nH]2)c1
InChIInChI=1S/C33H42FN9O/c1-4-5-9-30(44)38-24-14-21(17-35-18-24)28-16-26-29(19-37-28)41-42-32(26)33-39-27-8-6-7-25(31(27)40-33)20-12-22(34)15-23(13-20)36-10-11-43(2)3/h6-8,12-15,17-18,26,28-29,32,36-37,41-42H,4-5,9-11,16,19H2,1-3H3,(H,38,44)(H,39,40)
InChIKeyMRBZWTQFJCZCNX-UHFFFAOYSA-N
MW599.76 g/mol
LogP4.73
Rot. Bonds11

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

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide (PubChem CID 138961980) has the molecular formula C33H42FN9O and a molecular weight of 599.76 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide
PubChem CID138961980
Molecular FormulaC33H42FN9O
Molecular Weight599.76 g/mol
Exact Mass599.35
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide
SMILESCCCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cccc3[nH]2)c1
InChIInChI=1S/C33H42FN9O/c1-4-5-9-30(44)38-24-14-21(17-35-18-24)28-16-26-29(19-37-28)41-42-32(26)33-39-27-8-6-7-25(31(27)40-33)20-12-22(34)15-23(13-20)36-10-11-43(2)3/h6-8,12-15,17-18,26,28-29,32,36-37,41-42H,4-5,9-11,16,19H2,1-3H3,(H,38,44)(H,39,40)
InChIKeyMRBZWTQFJCZCNX-UHFFFAOYSA-N
XLogP4.73
TPSA122.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 54.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide (CID 138961980) is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide is CCCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cc(F)cc(NCCN(C)C)c4)cccc3[nH]2)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide?
The InChIKey is MRBZWTQFJCZCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN9O/c1-4-5-9-30(44)38-24-14-21(17-35-18-24)28-16-26-29(19-37-28)41-42-32(26)33-39-27-8-6-7-25(31(27)40-33)20-12-22(34)15-23(13-20)36-10-11-43(2)3/h6-8,12-15,17-18,26,28-29,32,36-37,41-42H,4-5,9-11,16,19H2,1-3H3,(H,38,44)(H,39,40).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide has a molecular weight of 599.76 g/mol, XLogP of 4.73, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pentanamide is sourced from PubChem (CID 138961980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).