(1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C23H19F3N8O2S — CID 118866816

IUPAC(1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@]1(c2cc(Nc3nccc4nc(OCc5ncco5)cnc34)cnc2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C23H19F3N8O2S/c1-22(14-7-23(14,20(25)26)37-21(27)34-22)12-6-11(8-31-18(12)24)32-19-17-13(2-3-29-19)33-15(9-30-17)36-10-16-28-4-5-35-16/h2-6,8-9,14,20H,7,10H2,1H3,(H2,27,34)(H,29,32)/t14-,22-,23-/m0/s1
InChIKeyGFLNUJMUTFYHBJ-CVRXJBIPSA-N
MW528.52 g/mol
LogP4.17
Rot. Bonds7

About (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866816) has the molecular formula C23H19F3N8O2S and a molecular weight of 528.52 g/mol. Its IUPAC name is (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118866816
Molecular FormulaC23H19F3N8O2S
Molecular Weight528.52 g/mol
Exact Mass528.13
IUPAC Name(1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC[C@@]1(c2cc(Nc3nccc4nc(OCc5ncco5)cnc34)cnc2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12
InChIInChI=1S/C23H19F3N8O2S/c1-22(14-7-23(14,20(25)26)37-21(27)34-22)12-6-11(8-31-18(12)24)32-19-17-13(2-3-29-19)33-15(9-30-17)36-10-16-28-4-5-35-16/h2-6,8-9,14,20H,7,10H2,1H3,(H2,27,34)(H,29,32)/t14-,22-,23-/m0/s1
InChIKeyGFLNUJMUTFYHBJ-CVRXJBIPSA-N
XLogP4.17
TPSA137.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-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,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866816) is (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C[C@@]1(c2cc(Nc3nccc4nc(OCc5ncco5)cnc34)cnc2F)N=C(N)S[C@@]2(C(F)F)C[C@@H]12.
What is the InChIKey of (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is GFLNUJMUTFYHBJ-CVRXJBIPSA-N. The full InChI is InChI=1S/C23H19F3N8O2S/c1-22(14-7-23(14,20(25)26)37-21(27)34-22)12-6-11(8-31-18(12)24)32-19-17-13(2-3-29-19)33-15(9-30-17)36-10-16-28-4-5-35-16/h2-6,8-9,14,20H,7,10H2,1H3,(H2,27,34)(H,29,32)/t14-,22-,23-/m0/s1.
What are the key properties of (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 528.52 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-1-(difluoromethyl)-5-[2-fluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]-3-pyridinyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).