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

C35H38N8O3 — CID 45486206

IUPACtert-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
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C35H38N8O3/c1-35(2,3)46-33(44)29-8-5-17-41(29)34(45)42-23-9-10-24(42)19-22(18-23)28-13-16-37-32-30(25-6-4-7-27-26(25)20-38-39-27)31(40-43(28)32)21-11-14-36-15-12-21/h4,6-7,11-16,20,22-24,29H,5,8-10,17-19H2,1-3H3,(H,38,39)/t22?,23?,24?,29-/m1/s1
InChIKeyRYCGMTHUSRZCGH-OZRJUUBCSA-N
MW618.74 g/mol
LogP5.97
Rot. Bonds4

About 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

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 (PubChem CID 45486206) has the molecular formula C35H38N8O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID45486206
Molecular FormulaC35H38N8O3
Molecular Weight618.74 g/mol
Exact Mass618.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2
InChIInChI=1S/C35H38N8O3/c1-35(2,3)46-33(44)29-8-5-17-41(29)34(45)42-23-9-10-24(42)19-22(18-23)28-13-16-37-32-30(25-6-4-7-27-26(25)20-38-39-27)31(40-43(28)32)21-11-14-36-15-12-21/h4,6-7,11-16,20,22-24,29H,5,8-10,17-19H2,1-3H3,(H,38,39)/t22?,23?,24?,29-/m1/s1
InChIKeyRYCGMTHUSRZCGH-OZRJUUBCSA-N
XLogP5.97
TPSA121.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
[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 (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
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 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
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
ethyl 3-[3-[3-(1H-imidazol-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 141252919
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
7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 59177962
ethyl 3-[3-(7-chloro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-ethyl-2-methylpyrrolidine-1-carboxylate
CID 70921034
tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 81004208
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)N1C2CCC1CC(c1ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn13)C2.
What is the InChIKey of 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?
The InChIKey is RYCGMTHUSRZCGH-OZRJUUBCSA-N. The full InChI is InChI=1S/C35H38N8O3/c1-35(2,3)46-33(44)29-8-5-17-41(29)34(45)42-23-9-10-24(42)19-22(18-23)28-13-16-37-32-30(25-6-4-7-27-26(25)20-38-39-27)31(40-43(28)32)21-11-14-36-15-12-21/h4,6-7,11-16,20,22-24,29H,5,8-10,17-19H2,1-3H3,(H,38,39)/t22?,23?,24?,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 618.74 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45486206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).