5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid

C33H31N5O4 — CID 118664751

IUPAC5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc3c(-c4cccc5c(C(=O)O)cccc45)cnn3c2)cc1
InChIInChI=1S/C33H31N5O4/c1-33(2,3)42-32(41)37-19-23-14-24(37)18-36(23)22-12-10-20(11-13-22)21-15-34-30-29(16-35-38(30)17-21)27-8-4-7-26-25(27)6-5-9-28(26)31(39)40/h4-13,15-17,23-24H,14,18-19H2,1-3H3,(H,39,40)/t23-,24-/m0/s1
InChIKeyUJCXYNXQRGWMRL-ZEQRLZLVSA-N
MW561.64 g/mol
LogP6.11
Rot. Bonds4

About 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid

5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (PubChem CID 118664751) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
PubChem CID118664751
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Name5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc3c(-c4cccc5c(C(=O)O)cccc45)cnn3c2)cc1
InChIInChI=1S/C33H31N5O4/c1-33(2,3)42-32(41)37-19-23-14-24(37)18-36(23)22-12-10-20(11-13-22)21-15-34-30-29(16-35-38(30)17-21)27-8-4-7-26-25(27)6-5-9-28(26)31(39)40/h4-13,15-17,23-24H,14,18-19H2,1-3H3,(H,39,40)/t23-,24-/m0/s1
InChIKeyUJCXYNXQRGWMRL-ZEQRLZLVSA-N
XLogP6.11
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid (CID 118664751) is 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(-c2cnc3c(-c4cccc5c(C(=O)O)cccc45)cnn3c2)cc1.
What is the InChIKey of 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
The InChIKey is UJCXYNXQRGWMRL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-33(2,3)42-32(41)37-19-23-14-24(37)18-36(23)22-12-10-20(11-13-22)21-15-34-30-29(16-35-38(30)17-21)27-8-4-7-26-25(27)6-5-9-28(26)31(39)40/h4-13,15-17,23-24H,14,18-19H2,1-3H3,(H,39,40)/t23-,24-/m0/s1.
What are the key properties of 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid?
5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid has a molecular weight of 561.64 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 118664751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).