N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide

C24H25ClF4N4O — CID 163228921

About N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide (PubChem CID 163228921) has the molecular formula C24H25ClF4N4O and a molecular weight of 496.94 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide
• PubChem CID: 163228921
• Molecular Formula: C24H25ClF4N4O
• Molecular Weight: 496.94 g/mol
• Exact Mass: 496.17
• IUPAC Name: N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)ccn1CCF
• InChI: InChI=1S/C24H25ClF4N4O/c1-14-18(7-9-33(14)10-8-26)23(34)31-17-4-2-3-16(12-17)30-21-13-22(24(27,28)29)32-20-6-5-15(25)11-19(20)21/h5-7,9,11,13,16-17H,2-4,8,10,12H2,1H3,(H,30,32)(H,31,34)/t16-,17+/m0/s1
• InChIKey: ZMSSYUYDQJYNCB-DLBZAZTESA-N
• XLogP: 6.14
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.94
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide (CID 163228921) is N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide.

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

The canonical SMILES for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)N[C@@H]2CCC[C@H](Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)C2)ccn1CCF.

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

The InChIKey is ZMSSYUYDQJYNCB-DLBZAZTESA-N. The full InChI is InChI=1S/C24H25ClF4N4O/c1-14-18(7-9-33(14)10-8-26)23(34)31-17-4-2-3-16(12-17)30-21-13-22(24(27,28)29)32-20-6-5-15(25)11-19(20)21/h5-7,9,11,13,16-17H,2-4,8,10,12H2,1H3,(H,30,32)(H,31,34)/t16-,17+/m0/s1.

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

N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 496.94 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-(2-fluoroethyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 163228921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).