tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C35H34N8O2 — CID 66878252

IUPACtert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
InChIInChI=1S/C35H34N8O2/c1-21-16-23(41-19-25-17-24(41)20-42(25)34(44)45-35(2,3)4)8-9-26(21)30-12-15-37-33-31(27-6-5-7-29-28(27)18-38-39-29)32(40-43(30)33)22-10-13-36-14-11-22/h5-16,18,24-25H,17,19-20H2,1-4H3,(H,38,39)/t24-,25-/m0/s1
InChIKeyYLTYDQKCEFKNGU-DQEYMECFSA-N
MW598.71 g/mol
LogP6.51
Rot. Bonds4

About tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66878252) has the molecular formula C35H34N8O2 and a molecular weight of 598.71 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66878252
Molecular FormulaC35H34N8O2
Molecular Weight598.71 g/mol
Exact Mass598.28
IUPAC Nametert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12
InChIInChI=1S/C35H34N8O2/c1-21-16-23(41-19-25-17-24(41)20-42(25)34(44)45-35(2,3)4)8-9-26(21)30-12-15-37-33-31(27-6-5-7-29-28(27)18-38-39-29)32(40-43(30)33)22-10-13-36-14-11-22/h5-16,18,24-25H,17,19-20H2,1-4H3,(H,38,39)/t24-,25-/m0/s1
InChIKeyYLTYDQKCEFKNGU-DQEYMECFSA-N
XLogP6.51
TPSA104.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 66878252) is tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12.
What is the InChIKey of tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YLTYDQKCEFKNGU-DQEYMECFSA-N. The full InChI is InChI=1S/C35H34N8O2/c1-21-16-23(41-19-25-17-24(41)20-42(25)34(44)45-35(2,3)4)8-9-26(21)30-12-15-37-33-31(27-6-5-7-29-28(27)18-38-39-29)32(40-43(30)33)22-10-13-36-14-11-22/h5-16,18,24-25H,17,19-20H2,1-4H3,(H,38,39)/t24-,25-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 598.71 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylphenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66878252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).