tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate

C33H31FN8O2 — CID 70969048

IUPACtert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccnc4c(-c5cccc6[nH]ncc56)c(-c5ccncc5)nn34)c(F)c2)CC1
InChIInChI=1S/C33H31FN8O2/c1-33(2,3)44-32(43)41-17-15-40(16-18-41)22-7-8-24(26(34)19-22)28-11-14-36-31-29(23-5-4-6-27-25(23)20-37-38-27)30(39-42(28)31)21-9-12-35-13-10-21/h4-14,19-20H,15-18H2,1-3H3,(H,37,38)
InChIKeyQUDBHNXTPOPNSX-UHFFFAOYSA-N
MW590.66 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate (PubChem CID 70969048) has the molecular formula C33H31FN8O2 and a molecular weight of 590.66 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
PubChem CID70969048
Molecular FormulaC33H31FN8O2
Molecular Weight590.66 g/mol
Exact Mass590.26
IUPAC Nametert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccnc4c(-c5cccc6[nH]ncc56)c(-c5ccncc5)nn34)c(F)c2)CC1
InChIInChI=1S/C33H31FN8O2/c1-33(2,3)44-32(43)41-17-15-40(16-18-41)22-7-8-24(26(34)19-22)28-11-14-36-31-29(23-5-4-6-27-25(23)20-37-38-27)30(39-42(28)31)21-9-12-35-13-10-21/h4-14,19-20H,15-18H2,1-3H3,(H,37,38)
InChIKeyQUDBHNXTPOPNSX-UHFFFAOYSA-N
XLogP6.20
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (1R,4R)-5-[3-chloro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177955
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177953
tert-butyl (1S,4S)-5-[[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68666300
7-[2,6-difluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 59177963
(1S,4S)-1-tert-butyl-5-[3-fluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68666069
tert-butyl (2R)-1-[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolidine-2-carboxylate
CID 45486206
ethyl (1S,5S)-3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98113894
7-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)naphthalen-1-yl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 90973438
(1S,4S)-1-tert-butyl-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68666288
4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]aniline
CID 89148426
[3-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 91130864
tert-butyl 4-[4-[4-[3-[bis(methylsulfonyl)amino]-5-chloro-2-fluorophenyl]-3-pyridin-4-ylpyrazol-1-yl]-3-fluorophenyl]piperazine-1-carboxylate
CID 172569827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate (CID 70969048) is tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccnc4c(-c5cccc6[nH]ncc56)c(-c5ccncc5)nn34)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is QUDBHNXTPOPNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN8O2/c1-33(2,3)44-32(43)41-17-15-40(16-18-41)22-7-8-24(26(34)19-22)28-11-14-36-31-29(23-5-4-6-27-25(23)20-37-38-27)30(39-42(28)31)21-9-12-35-13-10-21/h4-14,19-20H,15-18H2,1-3H3,(H,37,38).
What are the key properties of tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 590.66 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70969048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).