tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate

C16H21ClFN5O3 — CID 153420429

IUPACtert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C16H21ClFN5O3/c1-16(2,3)26-15(25)22(4)12-6-11(17)21-13-8(7-19-23(12)13)14(24)20-10-5-9(10)18/h6-7,9-10,14,20,24H,5H2,1-4H3/t9-,10+,14?/m0/s1/i4D3
InChIKeyPFPKLFUQQRVAKV-CMUSPIDASA-N
MW388.85 g/mol
LogP2.44
Rot. Bonds5

About tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate

tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate (PubChem CID 153420429) has the molecular formula C16H21ClFN5O3 and a molecular weight of 388.85 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate
PubChem CID153420429
Molecular FormulaC16H21ClFN5O3
Molecular Weight388.85 g/mol
Exact Mass388.15
IUPAC Nametert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C16H21ClFN5O3/c1-16(2,3)26-15(25)22(4)12-6-11(17)21-13-8(7-19-23(12)13)14(24)20-10-5-9(10)18/h6-7,9-10,14,20,24H,5H2,1-4H3/t9-,10+,14?/m0/s1/i4D3
InChIKeyPFPKLFUQQRVAKV-CMUSPIDASA-N
XLogP2.44
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate 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-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate (CID 153420429) is tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate is [2H]C([2H])([2H])N(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(O)N[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate?
The InChIKey is PFPKLFUQQRVAKV-CMUSPIDASA-N. The full InChI is InChI=1S/C16H21ClFN5O3/c1-16(2,3)26-15(25)22(4)12-6-11(17)21-13-8(7-19-23(12)13)14(24)20-10-5-9(10)18/h6-7,9-10,14,20,24H,5H2,1-4H3/t9-,10+,14?/m0/s1/i4D3.
What are the key properties of tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate?
tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate has a molecular weight of 388.85 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[[[(1R,2S)-2-fluorocyclopropyl]amino]-hydroxymethyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 153420429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).