tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C26H26F2N8O4 — CID 146559370

IUPACtert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2ccc(F)n(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C26H26F2N8O4/c1-26(2,3)40-25(39)34(4)21-12-19(33-22-14(13-30-36(21)22)23(37)32-17-11-15(17)27)31-16-8-9-18(28)35(24(16)38)20-7-5-6-10-29-20/h5-10,12-13,15,17H,11H2,1-4H3,(H,31,33)(H,32,37)/t15-,17+/m0/s1
InChIKeyAJVVWMCKDPIMIA-DOTOQJQBSA-N
MW552.54 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 146559370) has the molecular formula C26H26F2N8O4 and a molecular weight of 552.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID146559370
Molecular FormulaC26H26F2N8O4
Molecular Weight552.54 g/mol
Exact Mass552.20
IUPAC Nametert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2ccc(F)n(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C26H26F2N8O4/c1-26(2,3)40-25(39)34(4)21-12-19(33-22-14(13-30-36(21)22)23(37)32-17-11-15(17)27)31-16-8-9-18(28)35(24(16)38)20-7-5-6-10-29-20/h5-10,12-13,15,17H,11H2,1-4H3,(H,31,33)(H,32,37)/t15-,17+/m0/s1
InChIKeyAJVVWMCKDPIMIA-DOTOQJQBSA-N
XLogP3.37
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate 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 tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 146559370) is tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2ccc(F)n(-c3ccccn3)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is AJVVWMCKDPIMIA-DOTOQJQBSA-N. The full InChI is InChI=1S/C26H26F2N8O4/c1-26(2,3)40-25(39)34(4)21-12-19(33-22-14(13-30-36(21)22)23(37)32-17-11-15(17)27)31-16-8-9-18(28)35(24(16)38)20-7-5-6-10-29-20/h5-10,12-13,15,17H,11H2,1-4H3,(H,31,33)(H,32,37)/t15-,17+/m0/s1.
What are the key properties of tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 552.54 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R,2S)-2-fluorocyclopropyl]carbamoyl]-5-[(6-fluoro-2-oxo-1-pyridin-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 146559370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).