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

C27H28FN7O — CID 138961890

IUPACN-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C27H28FN7O/c1-2-24(36)31-18-10-16(12-29-13-18)22-11-20-23(14-30-22)34-35-26(20)27-32-21-8-4-7-19(25(21)33-27)15-5-3-6-17(28)9-15/h3-10,12-13,20,22-23,26,30,34-35H,2,11,14H2,1H3,(H,31,36)(H,32,33)
InChIKeyUMIFSNDOTNTIQK-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.98
Rot. Bonds5

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

N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (PubChem CID 138961890) has the molecular formula C27H28FN7O and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
PubChem CID138961890
Molecular FormulaC27H28FN7O
Molecular Weight485.57 g/mol
Exact Mass485.23
IUPAC NameN-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
SMILESCCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1
InChIInChI=1S/C27H28FN7O/c1-2-24(36)31-18-10-16(12-29-13-18)22-11-20-23(14-30-22)34-35-26(20)27-32-21-8-4-7-19(25(21)33-27)15-5-3-6-17(28)9-15/h3-10,12-13,20,22-23,26,30,34-35H,2,11,14H2,1H3,(H,31,36)(H,32,33)
InChIKeyUMIFSNDOTNTIQK-UHFFFAOYSA-N
XLogP3.98
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
The IUPAC name of N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide (CID 138961890) is N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide.
What is the SMILES notation for N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
The canonical SMILES for N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is CCC(=O)Nc1cncc(C2CC3C(CN2)NNC3c2nc3c(-c4cccc(F)c4)cccc3[nH]2)c1.
What is the InChIKey of N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
The InChIKey is UMIFSNDOTNTIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O/c1-2-24(36)31-18-10-16(12-29-13-18)22-11-20-23(14-30-22)34-35-26(20)27-32-21-8-4-7-19(25(21)33-27)15-5-3-6-17(28)9-15/h3-10,12-13,20,22-23,26,30,34-35H,2,11,14H2,1H3,(H,31,36)(H,32,33).
What are the key properties of N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide?
N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide has a molecular weight of 485.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 138961890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).