2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

C22H23F2N7O — CID 166581106

IUPAC2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ncc(N(C2CC2)[C@H]2C[C@H]3CC[C@H](N3)C2(F)F)nn1
InChIInChI=1S/C22H23F2N7O/c23-22(24)18-6-2-14(28-18)8-19(22)31(15-3-4-15)20-11-25-21(30-29-20)16-5-1-12(7-17(16)32)13-9-26-27-10-13/h1,5,7,9-11,14-15,18-19,28,32H,2-4,6,8H2,(H,26,27)/t14-,18+,19+/m1/s1
InChIKeyTXCRSHJYLOXZQD-CCKFTAQKSA-N
MW439.47 g/mol
LogP3.13
Rot. Bonds5

About 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol

2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 166581106) has the molecular formula C22H23F2N7O and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID166581106
Molecular FormulaC22H23F2N7O
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESOc1cc(-c2cn[nH]c2)ccc1-c1ncc(N(C2CC2)[C@H]2C[C@H]3CC[C@H](N3)C2(F)F)nn1
InChIInChI=1S/C22H23F2N7O/c23-22(24)18-6-2-14(28-18)8-19(22)31(15-3-4-15)20-11-25-21(30-29-20)16-5-1-12(7-17(16)32)13-9-26-27-10-13/h1,5,7,9-11,14-15,18-19,28,32H,2-4,6,8H2,(H,26,27)/t14-,18+,19+/m1/s1
InChIKeyTXCRSHJYLOXZQD-CCKFTAQKSA-N
XLogP3.13
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Related Compounds

2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 172818539
2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 172862221
2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 166580224
2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 174033306
2-[6-[methyl-[(1S,3R,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167305828
2-[6-[methyl-[(1R,2S,3R,5S)-2-(trifluoromethyl)-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 166580613
2-[5-[[(1R,3S,5S)-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167368418
5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 167301800
4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 167302216
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methoxypyrimidin-4-yl)phenol
CID 166580913
2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167319326
2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 174035829

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 166581106) is 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is Oc1cc(-c2cn[nH]c2)ccc1-c1ncc(N(C2CC2)[C@H]2C[C@H]3CC[C@H](N3)C2(F)F)nn1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is TXCRSHJYLOXZQD-CCKFTAQKSA-N. The full InChI is InChI=1S/C22H23F2N7O/c23-22(24)18-6-2-14(28-18)8-19(22)31(15-3-4-15)20-11-25-21(30-29-20)16-5-1-12(7-17(16)32)13-9-26-27-10-13/h1,5,7,9-11,14-15,18-19,28,32H,2-4,6,8H2,(H,26,27)/t14-,18+,19+/m1/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 439.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,3S,5R)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 166581106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).