4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol

C27H35FN4O2 — CID 130354111

IUPAC4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESCC(C)(C)C(C)(C)OC[C@@H]1CCCN1C/C=C/c1ccn2ncc(-c3cc(O)ccc3F)c2n1
InChIInChI=1S/C27H35FN4O2/c1-26(2,3)27(4,5)34-18-20-9-7-14-31(20)13-6-8-19-12-15-32-25(30-19)23(17-29-32)22-16-21(33)10-11-24(22)28/h6,8,10-12,15-17,20,33H,7,9,13-14,18H2,1-5H3/b8-6+/t20-/m0/s1
InChIKeyZSYBFHPGERUYGC-IEJURRBGSA-N
MW466.60 g/mol
LogP5.56
Rot. Bonds7

About 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol

4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol (PubChem CID 130354111) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol.

Molecular Properties

Compound Name4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
PubChem CID130354111
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
SMILESCC(C)(C)C(C)(C)OC[C@@H]1CCCN1C/C=C/c1ccn2ncc(-c3cc(O)ccc3F)c2n1
InChIInChI=1S/C27H35FN4O2/c1-26(2,3)27(4,5)34-18-20-9-7-14-31(20)13-6-8-19-12-15-32-25(30-19)23(17-29-32)22-16-21(33)10-11-24(22)28/h6,8,10-12,15-17,20,33H,7,9,13-14,18H2,1-5H3/b8-6+/t20-/m0/s1
InChIKeyZSYBFHPGERUYGC-IEJURRBGSA-N
XLogP5.56
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol with MolForge

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Related Compounds

3-bromo-5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine
CID 130354110
3-[5-[3-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]propyl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-fluorophenol
CID 140807619
tert-butyl N-[3-(5-amino-2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]ethyl]carbamate
CID 140807604
3-[5-[2-[1-(2-chloroethyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 161284649
4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline
CID 145043848
3-[5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 118975221
ditert-butyl (9S)-3-fluoro-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene-11,17-dicarboxylate
CID 130354093
acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 145044013
tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 86697430
1-[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-benzoxazol-6-yl]ethane-1,1-diol
CID 157021517
3-(5-ethynoxy-2-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 145043946
[2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-6-methoxy-3H-benzimidazol-5-yl]methanol
CID 150870637

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The IUPAC name of 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol (CID 130354111) is 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol.
What is the SMILES notation for 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The canonical SMILES for 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol is CC(C)(C)C(C)(C)OC[C@@H]1CCCN1C/C=C/c1ccn2ncc(-c3cc(O)ccc3F)c2n1.
What is the InChIKey of 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
The InChIKey is ZSYBFHPGERUYGC-IEJURRBGSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-26(2,3)27(4,5)34-18-20-9-7-14-31(20)13-6-8-19-12-15-32-25(30-19)23(17-29-32)22-16-21(33)10-11-24(22)28/h6,8,10-12,15-17,20,33H,7,9,13-14,18H2,1-5H3/b8-6+/t20-/m0/s1.
What are the key properties of 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol?
4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol has a molecular weight of 466.60 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[5-[(E)-3-[(2S)-2-(2,3,3-trimethylbutan-2-yloxymethyl)pyrrolidin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidin-3-yl]phenol is sourced from PubChem (CID 130354111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).