2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol

C26H27F2N5OS4 — CID 167301943

IUPAC2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol
SMILESOc1cc(-c2cc(F)nc(SC(S)(S)S)c2)ccc1-c1ncc(N(C2CC2)[C@@H]2C[C@H]3CC[C@H](C3)[C@@H]2F)nn1
InChIInChI=1S/C26H27F2N5OS4/c27-21-10-16(11-23(30-21)38-26(35,36)37)14-3-6-18(20(34)9-14)25-29-12-22(31-32-25)33(17-4-5-17)19-8-13-1-2-15(7-13)24(19)28/h3,6,9-13,15,17,19,24,34-37H,1-2,4-5,7-8H2/t13-,15+,19+,24-/m0/s1
InChIKeyHPHTYVRWJOUMIS-HPZPEJKZSA-N
MW591.80 g/mol
LogP6.43
Rot. Bonds7

About 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol

2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol (PubChem CID 167301943) has the molecular formula C26H27F2N5OS4 and a molecular weight of 591.80 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol
PubChem CID167301943
Molecular FormulaC26H27F2N5OS4
Molecular Weight591.80 g/mol
Exact Mass591.11
IUPAC Name2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol
SMILESOc1cc(-c2cc(F)nc(SC(S)(S)S)c2)ccc1-c1ncc(N(C2CC2)[C@@H]2C[C@H]3CC[C@H](C3)[C@@H]2F)nn1
InChIInChI=1S/C26H27F2N5OS4/c27-21-10-16(11-23(30-21)38-26(35,36)37)14-3-6-18(20(34)9-14)25-29-12-22(31-32-25)33(17-4-5-17)19-8-13-1-2-15(7-13)24(19)28/h3,6,9-13,15,17,19,24,34-37H,1-2,4-5,7-8H2/t13-,15+,19+,24-/m0/s1
InChIKeyHPHTYVRWJOUMIS-HPZPEJKZSA-N
XLogP6.43
TPSA75.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol (CID 167301943) is 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol is Oc1cc(-c2cc(F)nc(SC(S)(S)S)c2)ccc1-c1ncc(N(C2CC2)[C@@H]2C[C@H]3CC[C@H](C3)[C@@H]2F)nn1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol?
The InChIKey is HPHTYVRWJOUMIS-HPZPEJKZSA-N. The full InChI is InChI=1S/C26H27F2N5OS4/c27-21-10-16(11-23(30-21)38-26(35,36)37)14-3-6-18(20(34)9-14)25-29-12-22(31-32-25)33(17-4-5-17)19-8-13-1-2-15(7-13)24(19)28/h3,6,9-13,15,17,19,24,34-37H,1-2,4-5,7-8H2/t13-,15+,19+,24-/m0/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol?
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol has a molecular weight of 591.80 g/mol, XLogP of 6.43, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol is sourced from PubChem (CID 167301943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).