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

C28H35FN6O5 — CID 157119137

IUPACtert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@H]3CCCC[C@H]3O)c2=O)nc2c(C(=O)C[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C28H35FN6O5/c1-28(2,3)40-27(39)33(4)24-14-23(32-25-17(15-30-35(24)25)22(37)13-16-12-18(16)29)31-19-8-7-11-34(26(19)38)20-9-5-6-10-21(20)36/h7-8,11,14-16,18,20-21,36H,5-6,9-10,12-13H2,1-4H3,(H,31,32)/t16-,18-,20-,21+/m0/s1
InChIKeyHBOAVTIAJFPYGX-BVPXEZJJSA-N
MW554.62 g/mol
LogP4.41
Rot. Bonds7

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

tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 157119137) has the molecular formula C28H35FN6O5 and a molecular weight of 554.62 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID157119137
Molecular FormulaC28H35FN6O5
Molecular Weight554.62 g/mol
Exact Mass554.27
IUPAC Nametert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@H]3CCCC[C@H]3O)c2=O)nc2c(C(=O)C[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C28H35FN6O5/c1-28(2,3)40-27(39)33(4)24-14-23(32-25-17(15-30-35(24)25)22(37)13-16-12-18(16)29)31-19-8-7-11-34(26(19)38)20-9-5-6-10-21(20)36/h7-8,11,14-16,18,20-21,36H,5-6,9-10,12-13H2,1-4H3,(H,31,32)/t16-,18-,20-,21+/m0/s1
InChIKeyHBOAVTIAJFPYGX-BVPXEZJJSA-N
XLogP4.41
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-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-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 157119137) is tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Nc2cccn([C@H]3CCCC[C@H]3O)c2=O)nc2c(C(=O)C[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is HBOAVTIAJFPYGX-BVPXEZJJSA-N. The full InChI is InChI=1S/C28H35FN6O5/c1-28(2,3)40-27(39)33(4)24-14-23(32-25-17(15-30-35(24)25)22(37)13-16-12-18(16)29)31-19-8-7-11-34(26(19)38)20-9-5-6-10-21(20)36/h7-8,11,14-16,18,20-21,36H,5-6,9-10,12-13H2,1-4H3,(H,31,32)/t16-,18-,20-,21+/m0/s1.
What are the key properties of tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 554.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(1R,2S)-2-fluorocyclopropyl]acetyl]-5-[[1-[(1S,2R)-2-hydroxycyclohexyl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 157119137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).