2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C20H24FN7O — CID 139536528

IUPAC2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1F
InChIInChI=1S/C20H24FN7O/c1-20(2,3)25-17-11-28(10-15(17)21)19-22-9-16(26-27-19)14-5-4-12(6-18(14)29)13-7-23-24-8-13/h4-9,15,17,25,29H,10-11H2,1-3H3,(H,23,24)
InChIKeyKPMRMNZQERYAJI-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.55
Rot. Bonds4

About 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 139536528) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID139536528
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1F
InChIInChI=1S/C20H24FN7O/c1-20(2,3)25-17-11-28(10-15(17)21)19-22-9-16(26-27-19)14-5-4-12(6-18(14)29)13-7-23-24-8-13/h4-9,15,17,25,29H,10-11H2,1-3H3,(H,23,24)
InChIKeyKPMRMNZQERYAJI-UHFFFAOYSA-N
XLogP2.55
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(1H-pyrazol-4-yl)phenol
CID 154677055
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162644432
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
4-fluoro-2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650837
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162644974
2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772509
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 156887462
5-(7-Fluoro-2-methylindazol-5-yl)-2-[3-(3-methylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol
CID 156887537
2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536431
5-(1-Methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536927
5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 139536980

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 139536528) is 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CC(C)(C)NC1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1F.
What is the InChIKey of 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is KPMRMNZQERYAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-20(2,3)25-17-11-28(10-15(17)21)19-22-9-16(26-27-19)14-5-4-12(6-18(14)29)13-7-23-24-8-13/h4-9,15,17,25,29H,10-11H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 397.46 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(tert-butylamino)-4-fluoropyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139536528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).