2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol

C23H28FN9O — CID 167319207

IUPAC2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
SMILES[2H]C([2H])([2H])n1nnc(-c2ccc(-c3cnc(N([C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)C4([2H])C([2H])([2H])C4([2H])[2H])nn3)c(O)c2)n1
InChIInChI=1S/C23H28FN9O/c1-22-8-9-23(2,30-22)19(24)17(11-22)33(14-5-6-14)21-25-12-16(26-28-21)15-7-4-13(10-18(15)34)20-27-31-32(3)29-20/h4,7,10,12,14,17,19,30,34H,5-6,8-9,11H2,1-3H3/t17-,19-,22-,23+/m1/s1/i3D3,5D2,6D2,14D
InChIKeyUTZDTVKLPKWXAT-QPEOGJGYSA-N
MW473.59 g/mol
LogP2.41
Rot. Bonds6

About 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol

2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol (PubChem CID 167319207) has the molecular formula C23H28FN9O and a molecular weight of 473.59 g/mol. Its IUPAC name is 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
PubChem CID167319207
Molecular FormulaC23H28FN9O
Molecular Weight473.59 g/mol
Exact Mass473.29
IUPAC Name2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
SMILES[2H]C([2H])([2H])n1nnc(-c2ccc(-c3cnc(N([C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)C4([2H])C([2H])([2H])C4([2H])[2H])nn3)c(O)c2)n1
InChIInChI=1S/C23H28FN9O/c1-22-8-9-23(2,30-22)19(24)17(11-22)33(14-5-6-14)21-25-12-16(26-28-21)15-7-4-13(10-18(15)34)20-27-31-32(3)29-20/h4,7,10,12,14,17,19,30,34H,5-6,8-9,11H2,1-3H3/t17-,19-,22-,23+/m1/s1/i3D3,5D2,6D2,14D
InChIKeyUTZDTVKLPKWXAT-QPEOGJGYSA-N
XLogP2.41
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol with MolForge

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Related Compounds

2-[3-[[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 167319173
2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-methoxy-6-methylpyridazin-3-yl)phenol
CID 167319274
4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 167318987
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 166580707
1-[4-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,2,4-triazole-3-carbonitrile
CID 167319145
2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
CID 167319040
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-methyltriazol-4-yl)phenol
CID 167368012
2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol
CID 167319299
4-[4-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 167319044
2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 167319313
2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
CID 166580624
2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
CID 166580261

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol?
The IUPAC name of 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol (CID 167319207) is 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol.
What is the SMILES notation for 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol?
The canonical SMILES for 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol is [2H]C([2H])([2H])n1nnc(-c2ccc(-c3cnc(N([C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)C4([2H])C([2H])([2H])C4([2H])[2H])nn3)c(O)c2)n1.
What is the InChIKey of 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol?
The InChIKey is UTZDTVKLPKWXAT-QPEOGJGYSA-N. The full InChI is InChI=1S/C23H28FN9O/c1-22-8-9-23(2,30-22)19(24)17(11-22)33(14-5-6-14)21-25-12-16(26-28-21)15-7-4-13(10-18(15)34)20-27-31-32(3)29-20/h4,7,10,12,14,17,19,30,34H,5-6,8-9,11H2,1-3H3/t17-,19-,22-,23+/m1/s1/i3D3,5D2,6D2,14D.
What are the key properties of 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol?
2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol has a molecular weight of 473.59 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-(1,2,2,3,3-pentadeuteriocyclopropyl)amino]-1,2,4-triazin-6-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol is sourced from PubChem (CID 167319207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).