tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate

C18H23ClF2N6O2 — CID 121347793

IUPACtert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate
SMILESCn1cc(-c2cnc(Cl)nc2N2CC(NC(=O)OC(C)(C)C)CC(F)(F)C2)cn1
InChIInChI=1S/C18H23ClF2N6O2/c1-17(2,3)29-16(28)24-12-5-18(20,21)10-27(9-12)14-13(7-22-15(19)25-14)11-6-23-26(4)8-11/h6-8,12H,5,9-10H2,1-4H3,(H,24,28)
InChIKeyUPBSPJSRJCJRIS-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate

tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate (PubChem CID 121347793) has the molecular formula C18H23ClF2N6O2 and a molecular weight of 428.87 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate
PubChem CID121347793
Molecular FormulaC18H23ClF2N6O2
Molecular Weight428.87 g/mol
Exact Mass428.15
IUPAC Nametert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate
SMILESCn1cc(-c2cnc(Cl)nc2N2CC(NC(=O)OC(C)(C)C)CC(F)(F)C2)cn1
InChIInChI=1S/C18H23ClF2N6O2/c1-17(2,3)29-16(28)24-12-5-18(20,21)10-27(9-12)14-13(7-22-15(19)25-14)11-6-23-26(4)8-11/h6-8,12H,5,9-10H2,1-4H3,(H,24,28)
InChIKeyUPBSPJSRJCJRIS-UHFFFAOYSA-N
XLogP3.27
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate (CID 121347793) is tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate is Cn1cc(-c2cnc(Cl)nc2N2CC(NC(=O)OC(C)(C)C)CC(F)(F)C2)cn1.
What is the InChIKey of tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate?
The InChIKey is UPBSPJSRJCJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF2N6O2/c1-17(2,3)29-16(28)24-12-5-18(20,21)10-27(9-12)14-13(7-22-15(19)25-14)11-6-23-26(4)8-11/h6-8,12H,5,9-10H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate?
tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate has a molecular weight of 428.87 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-chloro-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 121347793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).