[4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol

C29H27F6N5O3S — CID 138527008

About [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol

[4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol (PubChem CID 138527008) has the molecular formula C29H27F6N5O3S and a molecular weight of 639.62 g/mol. Its IUPAC name is [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol.

Molecular Properties

• Compound Name: [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol
• PubChem CID: 138527008
• Molecular Formula: C29H27F6N5O3S
• Molecular Weight: 639.62 g/mol
• Exact Mass: 639.17
• IUPAC Name: [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol
• SMILES: Cn1nc(C(C)(F)F)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)=O)c2)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C29H27F6N5O3S/c1-28(31,32)27-13-23(39(2)38-27)20-9-6-17(18-10-22(30)21(15-41)26(12-18)44(3)42)11-24(20)40(37)25(14-36)16-4-7-19(8-5-16)43-29(33,34)35/h4-14,41H,15,36-37H2,1-3H3/b25-14-
• InChIKey: MXHSVPGCDDJGBO-QFEZKATASA-N
• XLogP: 5.77
• TPSA: 119.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol?

The IUPAC name of [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol (CID 138527008) is [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol.

What is the SMILES notation for [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol?

The canonical SMILES for [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol is Cn1nc(C(C)(F)F)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)=O)c2)cc1N(N)/C(=C\N)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol?

The InChIKey is MXHSVPGCDDJGBO-QFEZKATASA-N. The full InChI is InChI=1S/C29H27F6N5O3S/c1-28(31,32)27-13-23(39(2)38-27)20-9-6-17(18-10-22(30)21(15-41)26(12-18)44(3)42)11-24(20)40(37)25(14-36)16-4-7-19(8-5-16)43-29(33,34)35/h4-14,41H,15,36-37H2,1-3H3/b25-14-.

What are the key properties of [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol?

[4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol has a molecular weight of 639.62 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[amino-[(Z)-2-amino-1-[4-(trifluoromethoxy)phenyl]ethenyl]amino]-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfinylphenyl]methanol is sourced from PubChem (CID 138527008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).