2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine

C30H35F5N6O4S2 — CID 134372708

IUPAC2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine
SMILESCOC1C(Nc2cc(C)[nH]n2)N(C)C(Sc2ccc(S(=O)(=O)C3(c4c(F)c(F)cc(F)c4F)CC3)cc2F)N(C)C1N1CCOCC1
InChIInChI=1S/C30H35F5N6O4S2/c1-16-13-22(38-37-16)36-27-26(44-4)28(41-9-11-45-12-10-41)40(3)29(39(27)2)46-21-6-5-17(14-18(21)31)47(42,43)30(7-8-30)23-24(34)19(32)15-20(33)25(23)35/h5-6,13-15,26-29H,7-12H2,1-4H3,(H2,36,37,38)
InChIKeyNEIZBCYRDPOBPO-UHFFFAOYSA-N
MW702.77 g/mol
LogP4.24
Rot. Bonds9

About 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine

2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine (PubChem CID 134372708) has the molecular formula C30H35F5N6O4S2 and a molecular weight of 702.77 g/mol. Its IUPAC name is 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine
PubChem CID134372708
Molecular FormulaC30H35F5N6O4S2
Molecular Weight702.77 g/mol
Exact Mass702.21
IUPAC Name2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine
SMILESCOC1C(Nc2cc(C)[nH]n2)N(C)C(Sc2ccc(S(=O)(=O)C3(c4c(F)c(F)cc(F)c4F)CC3)cc2F)N(C)C1N1CCOCC1
InChIInChI=1S/C30H35F5N6O4S2/c1-16-13-22(38-37-16)36-27-26(44-4)28(41-9-11-45-12-10-41)40(3)29(39(27)2)46-21-6-5-17(14-18(21)31)47(42,43)30(7-8-30)23-24(34)19(32)15-20(33)25(23)35/h5-6,13-15,26-29H,7-12H2,1-4H3,(H2,36,37,38)
InChIKeyNEIZBCYRDPOBPO-UHFFFAOYSA-N
XLogP4.24
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.77
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
The IUPAC name of 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine (CID 134372708) is 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine.
What is the SMILES notation for 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
The canonical SMILES for 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine is COC1C(Nc2cc(C)[nH]n2)N(C)C(Sc2ccc(S(=O)(=O)C3(c4c(F)c(F)cc(F)c4F)CC3)cc2F)N(C)C1N1CCOCC1.
What is the InChIKey of 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
The InChIKey is NEIZBCYRDPOBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F5N6O4S2/c1-16-13-22(38-37-16)36-27-26(44-4)28(41-9-11-45-12-10-41)40(3)29(39(27)2)46-21-6-5-17(14-18(21)31)47(42,43)30(7-8-30)23-24(34)19(32)15-20(33)25(23)35/h5-6,13-15,26-29H,7-12H2,1-4H3,(H2,36,37,38).
What are the key properties of 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine has a molecular weight of 702.77 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[1-(2,3,5,6-tetrafluorophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-1,3-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine is sourced from PubChem (CID 134372708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).