2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

C21H25FN6O — CID 139535208

IUPAC2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CCN(c2cnc(-c3ccc(-c4cn[nH]c4F)cc3O)cn2)C1
InChIInChI=1S/C21H25FN6O/c1-21(2,3)26-14-6-7-28(12-14)19-11-23-17(10-24-19)15-5-4-13(8-18(15)29)16-9-25-27-20(16)22/h4-5,8-11,14,26,29H,6-7,12H2,1-3H3,(H,25,27)
InChIKeyLESWWIUXMVPVEK-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.35
Rot. Bonds4

About 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol

2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (PubChem CID 139535208) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
PubChem CID139535208
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CCN(c2cnc(-c3ccc(-c4cn[nH]c4F)cc3O)cn2)C1
InChIInChI=1S/C21H25FN6O/c1-21(2,3)26-14-6-7-28(12-14)19-11-23-17(10-24-19)15-5-4-13(8-18(15)29)16-9-25-27-20(16)22/h4-5,8-11,14,26,29H,6-7,12H2,1-3H3,(H,25,27)
InChIKeyLESWWIUXMVPVEK-UHFFFAOYSA-N
XLogP3.35
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
Nvs-SM2
CID 136598218
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
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-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol (CID 139535208) is 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is CC(C)(C)NC1CCN(c2cnc(-c3ccc(-c4cn[nH]c4F)cc3O)cn2)C1.
What is the InChIKey of 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
The InChIKey is LESWWIUXMVPVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-21(2,3)26-14-6-7-28(12-14)19-11-23-17(10-24-19)15-5-4-13(8-18(15)29)16-9-25-27-20(16)22/h4-5,8-11,14,26,29H,6-7,12H2,1-3H3,(H,25,27).
What are the key properties of 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol?
2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol has a molecular weight of 396.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(tert-butylamino)pyrrolidin-1-yl]pyrazin-2-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139535208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).