2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol

C27H31F2N5O2S3 — CID 167305576

IUPAC2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
SMILESCN(c1cnc(-c2ccc(-c3cc(OC(S)(S)S)ncc3F)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(C2)[C@@H]1F
InChIInChI=1S/C27H31F2N5O2S3/c1-25-7-4-8-26(2,14-25)23(29)19(11-25)34(3)21-13-31-24(33-32-21)16-6-5-15(9-20(16)35)17-10-22(30-12-18(17)28)36-27(37,38)39/h5-6,9-10,12-13,19,23,35,37-39H,4,7-8,11,14H2,1-3H3/t19-,23-,25-,26-/m1/s1
InChIKeySBXMCDHRNFJZNZ-KYTRFIICSA-N
MW591.78 g/mol
LogP6.36
Rot. Bonds6

About 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol

2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol (PubChem CID 167305576) has the molecular formula C27H31F2N5O2S3 and a molecular weight of 591.78 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
PubChem CID167305576
Molecular FormulaC27H31F2N5O2S3
Molecular Weight591.78 g/mol
Exact Mass591.16
IUPAC Name2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
SMILESCN(c1cnc(-c2ccc(-c3cc(OC(S)(S)S)ncc3F)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(C2)[C@@H]1F
InChIInChI=1S/C27H31F2N5O2S3/c1-25-7-4-8-26(2,14-25)23(29)19(11-25)34(3)21-13-31-24(33-32-21)16-6-5-15(9-20(16)35)17-10-22(30-12-18(17)28)36-27(37,38)39/h5-6,9-10,12-13,19,23,35,37-39H,4,7-8,11,14H2,1-3H3/t19-,23-,25-,26-/m1/s1
InChIKeySBXMCDHRNFJZNZ-KYTRFIICSA-N
XLogP6.36
TPSA84.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?
The IUPAC name of 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol (CID 167305576) is 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?
The canonical SMILES for 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol is CN(c1cnc(-c2ccc(-c3cc(OC(S)(S)S)ncc3F)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@](C)(C2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?
The InChIKey is SBXMCDHRNFJZNZ-KYTRFIICSA-N. The full InChI is InChI=1S/C27H31F2N5O2S3/c1-25-7-4-8-26(2,14-25)23(29)19(11-25)34(3)21-13-31-24(33-32-21)16-6-5-15(9-20(16)35)17-10-22(30-12-18(17)28)36-27(37,38)39/h5-6,9-10,12-13,19,23,35,37-39H,4,7-8,11,14H2,1-3H3/t19-,23-,25-,26-/m1/s1.
What are the key properties of 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?
2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol has a molecular weight of 591.78 g/mol, XLogP of 6.36, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol is sourced from PubChem (CID 167305576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).