tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C19H24ClF2N3O2 — CID 126705890

IUPACtert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C19H24ClF2N3O2/c1-18(2,3)27-17(26)24-7-4-13(5-8-24)14-10-15(20)23-16(11-14)25-9-6-19(21,22)12-25/h4,10-11H,5-9,12H2,1-3H3
InChIKeyPCNYDKSZTIBGHL-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 126705890) has the molecular formula C19H24ClF2N3O2 and a molecular weight of 399.87 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID126705890
Molecular FormulaC19H24ClF2N3O2
Molecular Weight399.87 g/mol
Exact Mass399.15
IUPAC Nametert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C19H24ClF2N3O2/c1-18(2,3)27-17(26)24-7-4-13(5-8-24)14-10-15(20)23-16(11-14)25-9-6-19(21,22)12-25/h4,10-11H,5-9,12H2,1-3H3
InChIKeyPCNYDKSZTIBGHL-UHFFFAOYSA-N
XLogP4.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 126705890) is tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PCNYDKSZTIBGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF2N3O2/c1-18(2,3)27-17(26)24-7-4-13(5-8-24)14-10-15(20)23-16(11-14)25-9-6-19(21,22)12-25/h4,10-11H,5-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 399.87 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 126705890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).