tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate

C21H23ClFN5O4 — CID 90095744

IUPACtert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccnc(Cl)n1)c1cc2cnn(C(=O)OC(C)(C)C)c2cc1F
InChIInChI=1S/C21H23ClFN5O4/c1-20(2,3)31-18(29)27(16-7-8-24-17(22)26-16)15-9-12-11-25-28(14(12)10-13(15)23)19(30)32-21(4,5)6/h7-11H,1-6H3
InChIKeyROJOYPWGUGSDEX-UHFFFAOYSA-N
MW463.90 g/mol
LogP5.48
Rot. Bonds2

About tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate

tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate (PubChem CID 90095744) has the molecular formula C21H23ClFN5O4 and a molecular weight of 463.90 g/mol. Its IUPAC name is tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate
PubChem CID90095744
Molecular FormulaC21H23ClFN5O4
Molecular Weight463.90 g/mol
Exact Mass463.14
IUPAC Nametert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(c1ccnc(Cl)n1)c1cc2cnn(C(=O)OC(C)(C)C)c2cc1F
InChIInChI=1S/C21H23ClFN5O4/c1-20(2,3)31-18(29)27(16-7-8-24-17(22)26-16)15-9-12-11-25-28(14(12)10-13(15)23)19(30)32-21(4,5)6/h7-11H,1-6H3
InChIKeyROJOYPWGUGSDEX-UHFFFAOYSA-N
XLogP5.48
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.90
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate (CID 90095744) is tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate is CC(C)(C)OC(=O)N(c1ccnc(Cl)n1)c1cc2cnn(C(=O)OC(C)(C)C)c2cc1F.
What is the InChIKey of tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate?
The InChIKey is ROJOYPWGUGSDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O4/c1-20(2,3)31-18(29)27(16-7-8-24-17(22)26-16)15-9-12-11-25-28(14(12)10-13(15)23)19(30)32-21(4,5)6/h7-11H,1-6H3.
What are the key properties of tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate?
tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate has a molecular weight of 463.90 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate is sourced from PubChem (CID 90095744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).