2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine

C29H33F7N6O4S2 — CID 134372715

IUPAC2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine
SMILESCCN1C(Nc2cc(C)[nH]n2)C(OC)C(N2CCOCC2)N(C)C1Sc1ccc(S(=O)(=O)C(F)(F)c2c(F)c(F)cc(F)c2F)cc1F
InChIInChI=1S/C29H33F7N6O4S2/c1-5-42-26(37-21-12-15(2)38-39-21)25(45-4)27(41-8-10-46-11-9-41)40(3)28(42)47-20-7-6-16(13-17(20)30)48(43,44)29(35,36)22-23(33)18(31)14-19(32)24(22)34/h6-7,12-14,25-28H,5,8-11H2,1-4H3,(H2,37,38,39)
InChIKeyVVZOPNRWNGJRMH-UHFFFAOYSA-N
MW726.74 g/mol
LogP4.69
Rot. Bonds10

About 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine

2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine (PubChem CID 134372715) has the molecular formula C29H33F7N6O4S2 and a molecular weight of 726.74 g/mol. Its IUPAC name is 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine.

Molecular Properties

Compound Name2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine
PubChem CID134372715
Molecular FormulaC29H33F7N6O4S2
Molecular Weight726.74 g/mol
Exact Mass726.19
IUPAC Name2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine
SMILESCCN1C(Nc2cc(C)[nH]n2)C(OC)C(N2CCOCC2)N(C)C1Sc1ccc(S(=O)(=O)C(F)(F)c2c(F)c(F)cc(F)c2F)cc1F
InChIInChI=1S/C29H33F7N6O4S2/c1-5-42-26(37-21-12-15(2)38-39-21)25(45-4)27(41-8-10-46-11-9-41)40(3)28(42)47-20-7-6-16(13-17(20)30)48(43,44)29(35,36)22-23(33)18(31)14-19(32)24(22)34/h6-7,12-14,25-28H,5,8-11H2,1-4H3,(H2,37,38,39)
InChIKeyVVZOPNRWNGJRMH-UHFFFAOYSA-N
XLogP4.69
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.74
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
The IUPAC name of 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine (CID 134372715) is 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine.
What is the SMILES notation for 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
The canonical SMILES for 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine is CCN1C(Nc2cc(C)[nH]n2)C(OC)C(N2CCOCC2)N(C)C1Sc1ccc(S(=O)(=O)C(F)(F)c2c(F)c(F)cc(F)c2F)cc1F.
What is the InChIKey of 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
The InChIKey is VVZOPNRWNGJRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F7N6O4S2/c1-5-42-26(37-21-12-15(2)38-39-21)25(45-4)27(41-8-10-46-11-9-41)40(3)28(42)47-20-7-6-16(13-17(20)30)48(43,44)29(35,36)22-23(33)18(31)14-19(32)24(22)34/h6-7,12-14,25-28H,5,8-11H2,1-4H3,(H2,37,38,39).
What are the key properties of 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine?
2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine has a molecular weight of 726.74 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(2,3,5,6-tetrafluorophenyl)methyl]sulfonyl-2-fluorophenyl]sulfanyl-3-ethyl-5-methoxy-1-methyl-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-1,3-diazinan-4-amine is sourced from PubChem (CID 134372715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).