ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C19H19ClF2N4O3 — CID 54583974

IUPACethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIInChI=1S/C19H19ClF2N4O3/c1-2-29-18(27)12-9-14(20)17(23-11-12)25-5-7-26(8-6-25)19(28)24-13-3-4-15(21)16(22)10-13/h3-4,9-11H,2,5-8H2,1H3,(H,24,28)
InChIKeyZOURFRFTYUIJKM-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.54
Rot. Bonds4

About ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54583974) has the molecular formula C19H19ClF2N4O3 and a molecular weight of 424.84 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54583974
Molecular FormulaC19H19ClF2N4O3
Molecular Weight424.84 g/mol
Exact Mass424.11
IUPAC Nameethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)c(Cl)c1
InChIInChI=1S/C19H19ClF2N4O3/c1-2-29-18(27)12-9-14(20)17(23-11-12)25-5-7-26(8-6-25)19(28)24-13-3-4-15(21)16(22)10-13/h3-4,9-11H,2,5-8H2,1H3,(H,24,28)
InChIKeyZOURFRFTYUIJKM-UHFFFAOYSA-N
XLogP3.54
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 54583974) is ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is ZOURFRFTYUIJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4O3/c1-2-29-18(27)12-9-14(20)17(23-11-12)25-5-7-26(8-6-25)19(28)24-13-3-4-15(21)16(22)10-13/h3-4,9-11H,2,5-8H2,1H3,(H,24,28).
What are the key properties of ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 424.84 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54583974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).