5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide

C20H18ClF3N6O — CID 118308062

IUPAC5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C20H18ClF3N6O/c21-12-5-6-16(30-8-2-7-27-30)13(9-12)19(31)29-15-4-1-3-14(15)28-18-11-25-17(10-26-18)20(22,23)24/h2,5-11,14-15H,1,3-4H2,(H,26,28)(H,29,31)/t14-,15-/m0/s1
InChIKeyBVJAHTQQALEZIK-GJZGRUSLSA-N
MW450.85 g/mol
LogP4.10
Rot. Bonds5

About 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide

5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide (PubChem CID 118308062) has the molecular formula C20H18ClF3N6O and a molecular weight of 450.85 g/mol. Its IUPAC name is 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide
PubChem CID118308062
Molecular FormulaC20H18ClF3N6O
Molecular Weight450.85 g/mol
Exact Mass450.12
IUPAC Name5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C20H18ClF3N6O/c21-12-5-6-16(30-8-2-7-27-30)13(9-12)19(31)29-15-4-1-3-14(15)28-18-11-25-17(10-26-18)20(22,23)24/h2,5-11,14-15H,1,3-4H2,(H,26,28)(H,29,31)/t14-,15-/m0/s1
InChIKeyBVJAHTQQALEZIK-GJZGRUSLSA-N
XLogP4.10
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide?
The IUPAC name of 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide (CID 118308062) is 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide.
What is the SMILES notation for 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide?
The canonical SMILES for 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide is O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(Cl)ccc1-n1cccn1.
What is the InChIKey of 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide?
The InChIKey is BVJAHTQQALEZIK-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H18ClF3N6O/c21-12-5-6-16(30-8-2-7-27-30)13(9-12)19(31)29-15-4-1-3-14(15)28-18-11-25-17(10-26-18)20(22,23)24/h2,5-11,14-15H,1,3-4H2,(H,26,28)(H,29,31)/t14-,15-/m0/s1.
What are the key properties of 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide?
5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide has a molecular weight of 450.85 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-pyrazol-1-yl-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide is sourced from PubChem (CID 118308062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).