2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one

C50H46F2N12O2 — CID 167659104

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(CNCc2cccnc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(CNCc2ccncc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C25H23FN6O/c26-19-10-7-17(8-11-19)9-12-20-23(16-28-15-18-4-3-13-27-14-18)31-32(24(20)33)25-29-21-5-1-2-6-22(21)30-25;26-19-8-5-17(6-9-19)7-10-20-23(16-28-15-18-11-13-27-14-12-18)31-32(24(20)33)25-29-21-3-1-2-4-22(21)30-25/h1-8,10-11,13-14,28,31H,9,12,15-16H2,(H,29,30);1-6,8-9,11-14,28,31H,7,10,15-16H2,(H,29,30)
InChIKeyPXNPTIGKCPYVNN-UHFFFAOYSA-N
MW885.00 g/mol
LogP7.30
Rot. Bonds16

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one (PubChem CID 167659104) has the molecular formula C50H46F2N12O2 and a molecular weight of 885.00 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one
PubChem CID167659104
Molecular FormulaC50H46F2N12O2
Molecular Weight885.00 g/mol
Exact Mass884.38
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(CNCc2cccnc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(CNCc2ccncc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/2C25H23FN6O/c26-19-10-7-17(8-11-19)9-12-20-23(16-28-15-18-4-3-13-27-14-18)31-32(24(20)33)25-29-21-5-1-2-6-22(21)30-25;26-19-8-5-17(6-9-19)7-10-20-23(16-28-15-18-11-13-27-14-12-18)31-32(24(20)33)25-29-21-3-1-2-4-22(21)30-25/h1-8,10-11,13-14,28,31H,9,12,15-16H2,(H,29,30);1-6,8-9,11-14,28,31H,7,10,15-16H2,(H,29,30)
InChIKeyPXNPTIGKCPYVNN-UHFFFAOYSA-N
XLogP7.30
TPSA182.78 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 57.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one with MolForge

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Related Compounds

N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 138961903
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
2-cyclohexyl-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]acetamide
CID 138961995
N-[5-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 145995897
N-[5-[3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 145995909
N-[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 145996045
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[(4-fluorophenyl)methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 137632668
N-[5-[3-(4-pyridin-2-yl-1H-benzimidazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 138961913
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]-2-phenylacetamide
CID 138961930
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
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-[(2,4,6-trifluorophenyl)methyl]carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 137650833
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]-2-piperidin-4-ylacetamide
CID 138961989

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one (CID 167659104) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(CNCc2cccnc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(CNCc2ccncc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one?
The InChIKey is PXNPTIGKCPYVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23FN6O/c26-19-10-7-17(8-11-19)9-12-20-23(16-28-15-18-4-3-13-27-14-18)31-32(24(20)33)25-29-21-5-1-2-6-22(21)30-25;26-19-8-5-17(6-9-19)7-10-20-23(16-28-15-18-11-13-27-14-12-18)31-32(24(20)33)25-29-21-3-1-2-4-22(21)30-25/h1-8,10-11,13-14,28,31H,9,12,15-16H2,(H,29,30);1-6,8-9,11-14,28,31H,7,10,15-16H2,(H,29,30).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one has a molecular weight of 885.00 g/mol, XLogP of 7.30, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-3-ylmethylamino)methyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(pyridin-4-ylmethylamino)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167659104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).