N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C25H28Cl2F3N5O2S — CID 86674358

About N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 86674358) has the molecular formula C25H28Cl2F3N5O2S and a molecular weight of 590.50 g/mol. Its IUPAC name is N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• PubChem CID: 86674358
• Molecular Formula: C25H28Cl2F3N5O2S
• Molecular Weight: 590.50 g/mol
• Exact Mass: 589.13
• IUPAC Name: N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
• SMILES: COC[C@@H]1CCCN1c1cc(NC(=S)Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)c(N)cc1Cl
• InChI: InChI=1S/C25H28Cl2F3N5O2S/c1-37-13-15-3-2-8-35(15)21-11-20(18(31)10-17(21)27)34-23(38)33-19-9-14(4-5-16(19)26)12-32-22(36)24(6-7-24)25(28,29)30/h4-5,9-11,15H,2-3,6-8,12-13,31H2,1H3,(H,32,36)(H2,33,34,38)/t15-/m0/s1
• InChIKey: DFZAYBQCTKBYTM-HNNXBMFYSA-N
• XLogP: 5.96
• TPSA: 91.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.50
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 86674358) is N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is COC[C@@H]1CCCN1c1cc(NC(=S)Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)c(N)cc1Cl.

What is the InChIKey of N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

The InChIKey is DFZAYBQCTKBYTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28Cl2F3N5O2S/c1-37-13-15-3-2-8-35(15)21-11-20(18(31)10-17(21)27)34-23(38)33-19-9-14(4-5-16(19)26)12-32-22(36)24(6-7-24)25(28,29)30/h4-5,9-11,15H,2-3,6-8,12-13,31H2,1H3,(H,32,36)(H2,33,34,38)/t15-/m0/s1.

What are the key properties of N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?

N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 590.50 g/mol, XLogP of 5.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[2-amino-4-chloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]phenyl]carbamothioylamino]-4-chlorophenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 86674358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).