(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C23H18F4N6OS — CID 118866577

IUPAC(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2n1
InChIInChI=1S/C23H18F4N6OS/c1-3-6-34-16-10-30-18-14(32-16)4-5-29-19(18)31-11-7-12(17(25)13(24)8-11)22(2)15-9-23(15,20(26)27)35-21(28)33-22/h1,4-5,7-8,10,15,20H,6,9H2,2H3,(H2,28,33)(H,29,31)/t15-,22+,23-/m0/s1
InChIKeyGJKNFCVMUNZMOD-BJQRDSPESA-N
MW502.50 g/mol
LogP4.36
Rot. Bonds6

About (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866577) has the molecular formula C23H18F4N6OS and a molecular weight of 502.50 g/mol. Its IUPAC name is (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118866577
Molecular FormulaC23H18F4N6OS
Molecular Weight502.50 g/mol
Exact Mass502.12
IUPAC Name(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2n1
InChIInChI=1S/C23H18F4N6OS/c1-3-6-34-16-10-30-18-14(32-16)4-5-29-19(18)31-11-7-12(17(25)13(24)8-11)22(2)15-9-23(15,20(26)27)35-21(28)33-22/h1,4-5,7-8,10,15,20H,6,9H2,2H3,(H2,28,33)(H,29,31)/t15-,22+,23-/m0/s1
InChIKeyGJKNFCVMUNZMOD-BJQRDSPESA-N
XLogP4.36
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-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 (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866577) is (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C#CCOc1cnc2c(Nc3cc(F)c(F)c([C@@]4(C)N=C(N)S[C@@]5(C(F)F)C[C@@H]45)c3)nccc2n1.
What is the InChIKey of (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is GJKNFCVMUNZMOD-BJQRDSPESA-N. The full InChI is InChI=1S/C23H18F4N6OS/c1-3-6-34-16-10-30-18-14(32-16)4-5-29-19(18)31-11-7-12(17(25)13(24)8-11)22(2)15-9-23(15,20(26)27)35-21(28)33-22/h1,4-5,7-8,10,15,20H,6,9H2,2H3,(H2,28,33)(H,29,31)/t15-,22+,23-/m0/s1.
What are the key properties of (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 502.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-1-(difluoromethyl)-5-[2,3-difluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).