(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid

C20H17F4N5O2 — CID 117074621

IUPAC(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESN[C@H](Cc1cccc(F)c1)c1nc2ccc(-c3cn[nH]c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16FN5.C2HF3O2/c19-14-3-1-2-11(6-14)7-15(20)18-23-16-5-4-12(8-17(16)24-18)13-9-21-22-10-13;3-2(4,5)1(6)7/h1-6,8-10,15H,7,20H2,(H,21,22)(H,23,24);(H,6,7)/t15-;/m1./s1
InChIKeyKFEUXHCBMHBDTM-XFULWGLBSA-N
MW435.38 g/mol
LogP3.97
Rot. Bonds4

About (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid

(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 117074621) has the molecular formula C20H17F4N5O2 and a molecular weight of 435.38 g/mol. Its IUPAC name is (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID117074621
Molecular FormulaC20H17F4N5O2
Molecular Weight435.38 g/mol
Exact Mass435.13
IUPAC Name(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESN[C@H](Cc1cccc(F)c1)c1nc2ccc(-c3cn[nH]c3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16FN5.C2HF3O2/c19-14-3-1-2-11(6-14)7-15(20)18-23-16-5-4-12(8-17(16)24-18)13-9-21-22-10-13;3-2(4,5)1(6)7/h1-6,8-10,15H,7,20H2,(H,21,22)(H,23,24);(H,6,7)/t15-;/m1./s1
InChIKeyKFEUXHCBMHBDTM-XFULWGLBSA-N
XLogP3.97
TPSA120.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Ag-24322
CID 135413565
Meribendan
CID 65934
1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea
CID 135428039
3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}-1-phenylurea
CID 135566360
1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea
CID 135909512
1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea
CID 135909513
1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
CID 146646649
N-[[5-[3-(4,6-difluoro-1H-benzimidazol-2-yl)-1H-indazol-4-yl]-4-methyl-3-pyridinyl]methyl]ethanamine
CID 136631124
1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
CID 146596293
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxylic acid
CID 162646691
(2E)-3-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5292247
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198041

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 117074621) is (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid is N[C@H](Cc1cccc(F)c1)c1nc2ccc(-c3cn[nH]c3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KFEUXHCBMHBDTM-XFULWGLBSA-N. The full InChI is InChI=1S/C18H16FN5.C2HF3O2/c19-14-3-1-2-11(6-14)7-15(20)18-23-16-5-4-12(8-17(16)24-18)13-9-21-22-10-13;3-2(4,5)1(6)7/h1-6,8-10,15H,7,20H2,(H,21,22)(H,23,24);(H,6,7)/t15-;/m1./s1.
What are the key properties of (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
(1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 435.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(3-fluorophenyl)-1-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).