N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C21H20Cl2F2N4OS — CID 90230390

About N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 90230390) has the molecular formula C21H20Cl2F2N4OS and a molecular weight of 485.39 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 90230390
• Molecular Formula: C21H20Cl2F2N4OS
• Molecular Weight: 485.39 g/mol
• Exact Mass: 484.07
• IUPAC Name: N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
• SMILES: CCn1ncc(Cl)c1C1=C(Cl)C=C(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)C(=S)C1
• InChI: InChI=1S/C21H20Cl2F2N4OS/c1-2-29-20(16(23)10-27-29)13-8-19(31)14(7-15(13)22)21(30)28-12(9-26)5-11-3-4-17(24)18(25)6-11/h3-4,6-7,10,12H,2,5,8-9,26H2,1H3,(H,28,30)/t12-/m0/s1
• InChIKey: VFWWSTBYTDNURQ-LBPRGKRZSA-N
• XLogP: 4.17
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.39
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (CID 90230390) is N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is CCn1ncc(Cl)c1C1=C(Cl)C=C(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)C(=S)C1.

What is the InChIKey of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The InChIKey is VFWWSTBYTDNURQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20Cl2F2N4OS/c1-2-29-20(16(23)10-27-29)13-8-19(31)14(7-15(13)22)21(30)28-12(9-26)5-11-3-4-17(24)18(25)6-11/h3-4,6-7,10,12H,2,5,8-9,26H2,1H3,(H,28,30)/t12-/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 485.39 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-(3,4-difluorophenyl)propan-2-yl]-3-chloro-4-(4-chloro-1-ethylpyrazol-5-yl)-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 90230390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).