3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide

C22H22Cl2F3N5O — CID 169217940

About 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide

3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 169217940) has the molecular formula C22H22Cl2F3N5O and a molecular weight of 500.35 g/mol. Its IUPAC name is 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 169217940
• Molecular Formula: C22H22Cl2F3N5O
• Molecular Weight: 500.35 g/mol
• Exact Mass: 499.12
• IUPAC Name: 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide
• SMILES: Cn1cc(C(=O)NCC2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)c(Cl)n1
• InChI: InChI=1S/C22H22Cl2F3N5O/c1-32-11-16(20(24)31-32)21(33)28-10-12-3-2-4-14(7-12)29-18-9-19(22(25,26)27)30-17-6-5-13(23)8-15(17)18/h5-6,8-9,11-12,14H,2-4,7,10H2,1H3,(H,28,33)(H,29,30)/t12?,14-/m0/s1
• InChIKey: HOEYFLKKBCEBJK-PYMCNQPYSA-N
• XLogP: 5.69
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.35
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide (CID 169217940) is 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)c(Cl)n1.

What is the InChIKey of 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is HOEYFLKKBCEBJK-PYMCNQPYSA-N. The full InChI is InChI=1S/C22H22Cl2F3N5O/c1-32-11-16(20(24)31-32)21(33)28-10-12-3-2-4-14(7-12)29-18-9-19(22(25,26)27)30-17-6-5-13(23)8-15(17)18/h5-6,8-9,11-12,14H,2-4,7,10H2,1H3,(H,28,33)(H,29,30)/t12?,14-/m0/s1.

What are the key properties of 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide?

3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 500.35 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[(3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 169217940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).