(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

C24H21F4N7O2S — CID 118866568

IUPAC(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)N=C(N)S[C@@]5([C@H](OC)C(F)(F)F)C[C@H]54)c3)nccc2n1
InChIInChI=1S/C24H21F4N7O2S/c1-4-7-37-16-11-31-17-14(34-16)5-6-30-19(17)33-12-8-13(18(25)32-10-12)22(2)15-9-23(15,38-21(29)35-22)20(36-3)24(26,27)28/h1,5-6,8,10-11,15,20H,7,9H2,2-3H3,(H2,29,35)(H,30,33)/t15-,20-,22-,23-/m0/s1
InChIKeyOBYYFAKATQRATL-PXDAIIFMSA-N
MW547.54 g/mol
LogP3.93
Rot. Bonds7

About (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (PubChem CID 118866568) has the molecular formula C24H21F4N7O2S and a molecular weight of 547.54 g/mol. Its IUPAC name is (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.

Molecular Properties

Compound Name(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
PubChem CID118866568
Molecular FormulaC24H21F4N7O2S
Molecular Weight547.54 g/mol
Exact Mass547.14
IUPAC Name(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
SMILESC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)N=C(N)S[C@@]5([C@H](OC)C(F)(F)F)C[C@H]54)c3)nccc2n1
InChIInChI=1S/C24H21F4N7O2S/c1-4-7-37-16-11-31-17-14(34-16)5-6-30-19(17)33-12-8-13(18(25)32-10-12)22(2)15-9-23(15,38-21(29)35-22)20(36-3)24(26,27)28/h1,5-6,8,10-11,15,20H,7,9H2,2-3H3,(H2,29,35)(H,30,33)/t15-,20-,22-,23-/m0/s1
InChIKeyOBYYFAKATQRATL-PXDAIIFMSA-N
XLogP3.93
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-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)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The IUPAC name of (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine (CID 118866568) is (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine.
What is the SMILES notation for (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The canonical SMILES for (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is C#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)N=C(N)S[C@@]5([C@H](OC)C(F)(F)F)C[C@H]54)c3)nccc2n1.
What is the InChIKey of (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
The InChIKey is OBYYFAKATQRATL-PXDAIIFMSA-N. The full InChI is InChI=1S/C24H21F4N7O2S/c1-4-7-37-16-11-31-17-14(34-16)5-6-30-19(17)33-12-8-13(18(25)32-10-12)22(2)15-9-23(15,38-21(29)35-22)20(36-3)24(26,27)28/h1,5-6,8,10-11,15,20H,7,9H2,2-3H3,(H2,29,35)(H,30,33)/t15-,20-,22-,23-/m0/s1.
What are the key properties of (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine?
(1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine has a molecular weight of 547.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-5-[2-fluoro-5-[(2-prop-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-3-pyridinyl]-5-methyl-1-[(1R)-2,2,2-trifluoro-1-methoxyethyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine is sourced from PubChem (CID 118866568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).