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

C23H21F5N6OS — CID 118865842

IUPAC(1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@]1(c2cc(Nc3nccc4nc(OCCCF)cnc34)cc(F)c2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C23H21F5N6OS/c1-22(15-9-23(15,20(27)28)36-21(29)34-22)12-7-11(8-13(25)17(12)26)32-19-18-14(3-5-30-19)33-16(10-31-18)35-6-2-4-24/h3,5,7-8,10,15,20H,2,4,6,9H2,1H3,(H2,29,34)(H,30,32)/t15-,22+,23-/m0/s1
InChIKeyPMGKBGKTGXPEEX-BJQRDSPESA-N
MW524.52 g/mol
LogP5.09
Rot. Bonds8

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

(1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118865842) has the molecular formula C23H21F5N6OS and a molecular weight of 524.52 g/mol. Its IUPAC name is (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118865842
Molecular FormulaC23H21F5N6OS
Molecular Weight524.52 g/mol
Exact Mass524.14
IUPAC Name(1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@]1(c2cc(Nc3nccc4nc(OCCCF)cnc34)cc(F)c2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C23H21F5N6OS/c1-22(15-9-23(15,20(27)28)36-21(29)34-22)12-7-11(8-13(25)17(12)26)32-19-18-14(3-5-30-19)33-16(10-31-18)35-6-2-4-24/h3,5,7-8,10,15,20H,2,4,6,9H2,1H3,(H2,29,34)(H,30,32)/t15-,22+,23-/m0/s1
InChIKeyPMGKBGKTGXPEEX-BJQRDSPESA-N
XLogP5.09
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118865842) is (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@]1(c2cc(Nc3nccc4nc(OCCCF)cnc34)cc(F)c2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.
What is the InChIKey of (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is PMGKBGKTGXPEEX-BJQRDSPESA-N. The full InChI is InChI=1S/C23H21F5N6OS/c1-22(15-9-23(15,20(27)28)36-21(29)34-22)12-7-11(8-13(25)17(12)26)32-19-18-14(3-5-30-19)33-16(10-31-18)35-6-2-4-24/h3,5,7-8,10,15,20H,2,4,6,9H2,1H3,(H2,29,34)(H,30,32)/t15-,22+,23-/m0/s1.
What are the key properties of (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 524.52 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-[2,3-difluoro-5-[[2-(3-fluoropropoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118865842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).