tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate

C24H27BrF3N5O3 — CID 118458710

IUPACtert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN1CCC(F)CC1)c1cc(Oc2cccc(F)c2F)nc2c(Br)cnn12
InChIInChI=1S/C24H27BrF3N5O3/c1-24(2,3)36-23(34)32(12-11-31-9-7-15(26)8-10-31)20-13-19(30-22-16(25)14-29-33(20)22)35-18-6-4-5-17(27)21(18)28/h4-6,13-15H,7-12H2,1-3H3
InChIKeyFZSGQNVTWHKSTB-UHFFFAOYSA-N
MW570.41 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate

tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate (PubChem CID 118458710) has the molecular formula C24H27BrF3N5O3 and a molecular weight of 570.41 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate
PubChem CID118458710
Molecular FormulaC24H27BrF3N5O3
Molecular Weight570.41 g/mol
Exact Mass569.12
IUPAC Nametert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN1CCC(F)CC1)c1cc(Oc2cccc(F)c2F)nc2c(Br)cnn12
InChIInChI=1S/C24H27BrF3N5O3/c1-24(2,3)36-23(34)32(12-11-31-9-7-15(26)8-10-31)20-13-19(30-22-16(25)14-29-33(20)22)35-18-6-4-5-17(27)21(18)28/h4-6,13-15H,7-12H2,1-3H3
InChIKeyFZSGQNVTWHKSTB-UHFFFAOYSA-N
XLogP5.74
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.41
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate
CID 118458700
tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate
CID 90176084
[1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate
CID 118452832
tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate
CID 21068477
tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(2-morpholin-4-ylethyl)carbamate
CID 137449291
[(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 158022459
tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate
CID 137396476
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 157367955
3-[4-[7-[(3-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 170358151
tert-butyl N-[(3-aminophenyl)methyl]-N-(5-piperidin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
CID 170358401
tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
CID 155693808
(3S)-3-[3-cyclopropyl-7-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylic acid
CID 155104297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate (CID 118458710) is tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)N(CCN1CCC(F)CC1)c1cc(Oc2cccc(F)c2F)nc2c(Br)cnn12.
What is the InChIKey of tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate?
The InChIKey is FZSGQNVTWHKSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF3N5O3/c1-24(2,3)36-23(34)32(12-11-31-9-7-15(26)8-10-31)20-13-19(30-22-16(25)14-29-33(20)22)35-18-6-4-5-17(27)21(18)28/h4-6,13-15H,7-12H2,1-3H3.
What are the key properties of tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate?
tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate has a molecular weight of 570.41 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 118458710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).