4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide

C21H21ClF3N5O2 — CID 72943972

IUPAC4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1nn(C)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H21ClF3N5O2/c1-12(11-32-3)26-20(28-19(31)13-4-7-15(22)8-5-13)27-18-16-9-6-14(21(23,24)25)10-17(16)30(2)29-18/h4-10,12H,11H2,1-3H3,(H2,26,27,28,29,31)/t12-/m0/s1
InChIKeyNLCBXPLQCPZGOL-LBPRGKRZSA-N
MW467.88 g/mol
LogP4.48
Rot. Bonds5

About 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide

4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide (PubChem CID 72943972) has the molecular formula C21H21ClF3N5O2 and a molecular weight of 467.88 g/mol. Its IUPAC name is 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide
PubChem CID72943972
Molecular FormulaC21H21ClF3N5O2
Molecular Weight467.88 g/mol
Exact Mass467.13
IUPAC Name4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1nn(C)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C21H21ClF3N5O2/c1-12(11-32-3)26-20(28-19(31)13-4-7-15(22)8-5-13)27-18-16-9-6-14(21(23,24)25)10-17(16)30(2)29-18/h4-10,12H,11H2,1-3H3,(H2,26,27,28,29,31)/t12-/m0/s1
InChIKeyNLCBXPLQCPZGOL-LBPRGKRZSA-N
XLogP4.48
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-(dimethylamino)-1-methyl-1H-indazol-3-yl]benzamide
CID 2813216
N-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]-2-fluorobenzamide
CID 130229041
2-chloro-N-[4-[[(1-methylindazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317419
N-(5-Chloro-2-methylphenyl)-4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamide
CID 16022728
N-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]-2,4-difluorobenzamide
CID 130229612
N-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]-2,6-difluorobenzamide
CID 130229699
2-chloro-6-fluoro-N-(4-fluoro-1-methylindazol-3-yl)benzamide
CID 2742954
3-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide
CID 118335391
N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide
CID 118335523
2-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide
CID 118335524
4-chloro-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide
CID 118335533
4-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]benzamide
CID 118335576

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide (CID 72943972) is 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide is COC[C@H](C)/N=C(\NC(=O)c1ccc(Cl)cc1)Nc1nn(C)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide?
The InChIKey is NLCBXPLQCPZGOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21ClF3N5O2/c1-12(11-32-3)26-20(28-19(31)13-4-7-15(22)8-5-13)27-18-16-9-6-14(21(23,24)25)10-17(16)30(2)29-18/h4-10,12H,11H2,1-3H3,(H2,26,27,28,29,31)/t12-/m0/s1.
What are the key properties of 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide?
4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide has a molecular weight of 467.88 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 72943972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).