N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C20H19F2N5 — CID 45181977

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c(C(C)NCc2nc3ccccc3[nH]2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N5/c1-12(23-11-20-25-17-5-3-4-6-18(17)26-20)15-10-24-27(13(15)2)19-8-7-14(21)9-16(19)22/h3-10,12,23H,11H2,1-2H3,(H,25,26)
InChIKeyICCBHHGGKYYOHY-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.19
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 45181977) has the molecular formula C20H19F2N5 and a molecular weight of 367.40 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID45181977
Molecular FormulaC20H19F2N5
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c(C(C)NCc2nc3ccccc3[nH]2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N5/c1-12(23-11-20-25-17-5-3-4-6-18(17)26-20)15-10-24-27(13(15)2)19-8-7-14(21)9-16(19)22/h3-10,12,23H,11H2,1-2H3,(H,25,26)
InChIKeyICCBHHGGKYYOHY-UHFFFAOYSA-N
XLogP4.19
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 45201788
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 45186281
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42211395
4-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-2,6-dimethylphenol
CID 25477171
(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25480018
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 45211814
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 45238024
2-[2-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenoxy]ethanol
CID 26324737
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-5-methoxyphenol
CID 26336842
1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25365387
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45235389
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
CID 25282901

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 45181977) is N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine is Cc1c(C(C)NCc2nc3ccccc3[nH]2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is ICCBHHGGKYYOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5/c1-12(23-11-20-25-17-5-3-4-6-18(17)26-20)15-10-24-27(13(15)2)19-8-7-14(21)9-16(19)22/h3-10,12,23H,11H2,1-2H3,(H,25,26).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 367.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 45181977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).