tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H27ClFN3O4 — CID 170715458

IUPACtert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(NC(=O)Cc2ccc(C3=CCCN(C(=O)OC(C)(C)C)C3)cc2F)ncc1Cl
InChIInChI=1S/C24H27ClFN3O4/c1-24(2,3)33-23(31)29-9-5-6-17(14-29)15-7-8-16(19(26)10-15)11-22(30)28-21-12-20(32-4)18(25)13-27-21/h6-8,10,12-13H,5,9,11,14H2,1-4H3,(H,27,28,30)
InChIKeyKRHUPQIJOVGEQS-UHFFFAOYSA-N
MW475.95 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170715458) has the molecular formula C24H27ClFN3O4 and a molecular weight of 475.95 g/mol. Its IUPAC name is tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID170715458
Molecular FormulaC24H27ClFN3O4
Molecular Weight475.95 g/mol
Exact Mass475.17
IUPAC Nametert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(NC(=O)Cc2ccc(C3=CCCN(C(=O)OC(C)(C)C)C3)cc2F)ncc1Cl
InChIInChI=1S/C24H27ClFN3O4/c1-24(2,3)33-23(31)29-9-5-6-17(14-29)15-7-8-16(19(26)10-15)11-22(30)28-21-12-20(32-4)18(25)13-27-21/h6-8,10,12-13H,5,9,11,14H2,1-4H3,(H,27,28,30)
InChIKeyKRHUPQIJOVGEQS-UHFFFAOYSA-N
XLogP5.09
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.95
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 170715458) is tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(NC(=O)Cc2ccc(C3=CCCN(C(=O)OC(C)(C)C)C3)cc2F)ncc1Cl.
What is the InChIKey of tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KRHUPQIJOVGEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O4/c1-24(2,3)33-23(31)29-9-5-6-17(14-29)15-7-8-16(19(26)10-15)11-22(30)28-21-12-20(32-4)18(25)13-27-21/h6-8,10,12-13H,5,9,11,14H2,1-4H3,(H,27,28,30).
What are the key properties of tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 475.95 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170715458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).