N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide

C21H19FN6O2 — CID 92634721

IUPACN-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide
SMILESC[C@H](NC(=O)Cn1cc(NC(=O)c2ccc(F)cc2)cn1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19FN6O2/c1-13(20-26-17-4-2-3-5-18(17)27-20)24-19(29)12-28-11-16(10-23-28)25-21(30)14-6-8-15(22)9-7-14/h2-11,13H,12H2,1H3,(H,24,29)(H,25,30)(H,26,27)/t13-/m0/s1
InChIKeyNLJYRSHOXIATPI-ZDUSSCGKSA-N
MW406.42 g/mol
LogP3.03
Rot. Bonds6

About N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide

N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide (PubChem CID 92634721) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide
PubChem CID92634721
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC NameN-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide
SMILESC[C@H](NC(=O)Cn1cc(NC(=O)c2ccc(F)cc2)cn1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H19FN6O2/c1-13(20-26-17-4-2-3-5-18(17)27-20)24-19(29)12-28-11-16(10-23-28)25-21(30)14-6-8-15(22)9-7-14/h2-11,13H,12H2,1H3,(H,24,29)(H,25,30)(H,26,27)/t13-/m0/s1
InChIKeyNLJYRSHOXIATPI-ZDUSSCGKSA-N
XLogP3.03
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide (CID 92634721) is N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide is C[C@H](NC(=O)Cn1cc(NC(=O)c2ccc(F)cc2)cn1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide?
The InChIKey is NLJYRSHOXIATPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-13(20-26-17-4-2-3-5-18(17)27-20)24-19(29)12-28-11-16(10-23-28)25-21(30)14-6-8-15(22)9-7-14/h2-11,13H,12H2,1H3,(H,24,29)(H,25,30)(H,26,27)/t13-/m0/s1.
What are the key properties of N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide?
N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide has a molecular weight of 406.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 92634721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).