1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile

C22H19FN6 — CID 66589195

IUPAC1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile
SMILESC[C@H](Nc1cc(C#N)c2ncn(-c3cc(C4CC4)[nH]n3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN6/c1-13(14-4-6-17(23)7-5-14)26-18-8-16(11-24)22-20(9-18)29(12-25-22)21-10-19(27-28-21)15-2-3-15/h4-10,12-13,15,26H,2-3H2,1H3,(H,27,28)/t13-/m0/s1
InChIKeyNMFAZRFKSRTYNS-ZDUSSCGKSA-N
MW386.43 g/mol
LogP4.81
Rot. Bonds5

About 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile

1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile (PubChem CID 66589195) has the molecular formula C22H19FN6 and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile
PubChem CID66589195
Molecular FormulaC22H19FN6
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile
SMILESC[C@H](Nc1cc(C#N)c2ncn(-c3cc(C4CC4)[nH]n3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN6/c1-13(14-4-6-17(23)7-5-14)26-18-8-16(11-24)22-20(9-18)29(12-25-22)21-10-19(27-28-21)15-2-3-15/h4-10,12-13,15,26H,2-3H2,1H3,(H,27,28)/t13-/m0/s1
InChIKeyNMFAZRFKSRTYNS-ZDUSSCGKSA-N
XLogP4.81
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[1-(4-fluorophenyl)ethyl]imidazo[4,5-b]pyridin-5-amine
CID 69174008
9-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]purin-2-amine
CID 69150294
3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-[1-(4-fluorophenyl)ethylamino]-2-nitrobenzonitrile
CID 66589160
3-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[(4-fluorophenyl)methyl]benzimidazol-5-amine
CID 11996234
3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine
CID 67478765
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]benzene-1,2,4-triamine
CID 67478851
3-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-2,4-diamine
CID 69286299
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-2,4,5-triamine
CID 67478872
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 91611148
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,6-diamine
CID 77294915
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,4-diamine
CID 67478852
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde
CID 86620610

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile (CID 66589195) is 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile is C[C@H](Nc1cc(C#N)c2ncn(-c3cc(C4CC4)[nH]n3)c2c1)c1ccc(F)cc1.
What is the InChIKey of 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile?
The InChIKey is NMFAZRFKSRTYNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19FN6/c1-13(14-4-6-17(23)7-5-14)26-18-8-16(11-24)22-20(9-18)29(12-25-22)21-10-19(27-28-21)15-2-3-15/h4-10,12-13,15,26H,2-3H2,1H3,(H,27,28)/t13-/m0/s1.
What are the key properties of 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile?
1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile has a molecular weight of 386.43 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]benzimidazole-4-carbonitrile is sourced from PubChem (CID 66589195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).