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

C26H29F2N5O2S3 — CID 167306102

IUPAC2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-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)CC[C@@](C)(C2)[C@H]1F
InChIInChI=1S/C26H29F2N5O2S3/c1-24-6-7-25(2,13-24)22(28)18(10-24)33(3)20-12-30-23(32-31-20)15-5-4-14(8-19(15)34)16-9-21(29-11-17(16)27)35-26(36,37)38/h4-5,8-9,11-12,18,22,34,36-38H,6-7,10,13H2,1-3H3/t18-,22-,24-,25-/m0/s1
InChIKeyGNDPGYFBBWDGNO-DMGDPNCRSA-N
MW577.75 g/mol
LogP5.97
Rot. Bonds6

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

2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol (PubChem CID 167306102) has the molecular formula C26H29F2N5O2S3 and a molecular weight of 577.75 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
PubChem CID167306102
Molecular FormulaC26H29F2N5O2S3
Molecular Weight577.75 g/mol
Exact Mass577.15
IUPAC Name2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-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)CC[C@@](C)(C2)[C@H]1F
InChIInChI=1S/C26H29F2N5O2S3/c1-24-6-7-25(2,13-24)22(28)18(10-24)33(3)20-12-30-23(32-31-20)15-5-4-14(8-19(15)34)16-9-21(29-11-17(16)27)35-26(36,37)38/h4-5,8-9,11-12,18,22,34,36-38H,6-7,10,13H2,1-3H3/t18-,22-,24-,25-/m0/s1
InChIKeyGNDPGYFBBWDGNO-DMGDPNCRSA-N
XLogP5.97
TPSA84.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 55.97
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-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-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-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?
The IUPAC name of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol (CID 167306102) is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-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-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-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)CC[C@@](C)(C2)[C@H]1F.
What is the InChIKey of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?
The InChIKey is GNDPGYFBBWDGNO-DMGDPNCRSA-N. The full InChI is InChI=1S/C26H29F2N5O2S3/c1-24-6-7-25(2,13-24)22(28)18(10-24)33(3)20-12-30-23(32-31-20)15-5-4-14(8-19(15)34)16-9-21(29-11-17(16)27)35-26(36,37)38/h4-5,8-9,11-12,18,22,34,36-38H,6-7,10,13H2,1-3H3/t18-,22-,24-,25-/m0/s1.
What are the key properties of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol?
2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol has a molecular weight of 577.75 g/mol, XLogP of 5.97, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol is sourced from PubChem (CID 167306102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).