2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol

C26H31FN6O2 — CID 167368138

IUPAC2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@]5(C)COC[C@@](C)(N5)[C@H]4F)cn3)c(O)c2)cn1
InChIInChI=1S/C26H31FN6O2/c1-25-9-21(24(27)26(2,31-25)15-35-14-25)33(18-5-6-18)23-12-28-20(11-29-23)19-7-4-16(8-22(19)34)17-10-30-32(3)13-17/h4,7-8,10-13,18,21,24,31,34H,5-6,9,14-15H2,1-3H3/t21-,24-,25+,26+/m0/s1
InChIKeyOHDLGASIECEDLT-DTGGKOQTSA-N
MW478.57 g/mol
LogP3.47
Rot. Bonds5

About 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 167368138) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID167368138
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC Name2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@]5(C)COC[C@@](C)(N5)[C@H]4F)cn3)c(O)c2)cn1
InChIInChI=1S/C26H31FN6O2/c1-25-9-21(24(27)26(2,31-25)15-35-14-25)33(18-5-6-18)23-12-28-20(11-29-23)19-7-4-16(8-22(19)34)17-10-30-32(3)13-17/h4,7-8,10-13,18,21,24,31,34H,5-6,9,14-15H2,1-3H3/t21-,24-,25+,26+/m0/s1
InChIKeyOHDLGASIECEDLT-DTGGKOQTSA-N
XLogP3.47
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Related Compounds

2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167368094
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-[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
4-[4-[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]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one
CID 166581092
2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-5-yl)phenol
CID 167367892
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-[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
2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 166580716
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
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 166580922
2-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 166580964
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-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 166581020

Frequently Asked Questions

What is the IUPAC name of 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 167368138) is 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3cnc(N(C4CC4)[C@H]4C[C@]5(C)COC[C@@](C)(N5)[C@H]4F)cn3)c(O)c2)cn1.
What is the InChIKey of 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is OHDLGASIECEDLT-DTGGKOQTSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-25-9-21(24(27)26(2,31-25)15-35-14-25)33(18-5-6-18)23-12-28-20(11-29-23)19-7-4-16(8-22(19)34)17-10-30-32(3)13-17/h4,7-8,10-13,18,21,24,31,34H,5-6,9,14-15H2,1-3H3/t21-,24-,25+,26+/m0/s1.
What are the key properties of 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 478.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[cyclopropyl-[(1R,5R,6S,7S)-6-fluoro-1,5-dimethyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]amino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 167368138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).