tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate

C21H21FN8O3 — CID 170635695

IUPACtert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate
SMILESCn1cc(-c2cn3ncc(C(=O)Nc4cc(NC(=O)OC(C)(C)C)cnc4F)c3cn2)cn1
InChIInChI=1S/C21H21FN8O3/c1-21(2,3)33-20(32)27-13-5-15(18(22)24-7-13)28-19(31)14-8-26-30-11-16(23-9-17(14)30)12-6-25-29(4)10-12/h5-11H,1-4H3,(H,27,32)(H,28,31)
InChIKeyKYHAMWQTKHDGPL-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate

tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate (PubChem CID 170635695) has the molecular formula C21H21FN8O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate
PubChem CID170635695
Molecular FormulaC21H21FN8O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Nametert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate
SMILESCn1cc(-c2cn3ncc(C(=O)Nc4cc(NC(=O)OC(C)(C)C)cnc4F)c3cn2)cn1
InChIInChI=1S/C21H21FN8O3/c1-21(2,3)33-20(32)27-13-5-15(18(22)24-7-13)28-19(31)14-8-26-30-11-16(23-9-17(14)30)12-6-25-29(4)10-12/h5-11H,1-4H3,(H,27,32)(H,28,31)
InChIKeyKYHAMWQTKHDGPL-UHFFFAOYSA-N
XLogP3.26
TPSA128.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate (CID 170635695) is tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate is Cn1cc(-c2cn3ncc(C(=O)Nc4cc(NC(=O)OC(C)(C)C)cnc4F)c3cn2)cn1.
What is the InChIKey of tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate?
The InChIKey is KYHAMWQTKHDGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O3/c1-21(2,3)33-20(32)27-13-5-15(18(22)24-7-13)28-19(31)14-8-26-30-11-16(23-9-17(14)30)12-6-25-29(4)10-12/h5-11H,1-4H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate?
tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate has a molecular weight of 452.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-fluoro-5-[[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonyl]amino]-3-pyridinyl]carbamate is sourced from PubChem (CID 170635695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).