N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide

C26H28F4N6O2 — CID 178132010

IUPACN-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide
SMILESCCc1nc2cc(F)c(CN3CCC(c4ccc(C(=O)NN5CCC(F)(F)C5)nc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C26H28F4N6O2/c1-2-19-24(37)33-21-11-16(18(27)12-22(21)31-19)13-35-8-5-15(6-9-35)17-3-4-20(32-23(17)28)25(38)34-36-10-7-26(29,30)14-36/h3-4,11-12,15H,2,5-10,13-14H2,1H3,(H,33,37)(H,34,38)
InChIKeyKVQODXRWXIECPO-UHFFFAOYSA-N
MW532.54 g/mol
LogP3.52
Rot. Bonds6

About N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide

N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide (PubChem CID 178132010) has the molecular formula C26H28F4N6O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide
PubChem CID178132010
Molecular FormulaC26H28F4N6O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC NameN-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide
SMILESCCc1nc2cc(F)c(CN3CCC(c4ccc(C(=O)NN5CCC(F)(F)C5)nc4F)CC3)cc2[nH]c1=O
InChIInChI=1S/C26H28F4N6O2/c1-2-19-24(37)33-21-11-16(18(27)12-22(21)31-19)13-35-8-5-15(6-9-35)17-3-4-20(32-23(17)28)25(38)34-36-10-7-26(29,30)14-36/h3-4,11-12,15H,2,5-10,13-14H2,1H3,(H,33,37)(H,34,38)
InChIKeyKVQODXRWXIECPO-UHFFFAOYSA-N
XLogP3.52
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide?
The IUPAC name of N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide (CID 178132010) is N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide.
What is the SMILES notation for N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide?
The canonical SMILES for N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide is CCc1nc2cc(F)c(CN3CCC(c4ccc(C(=O)NN5CCC(F)(F)C5)nc4F)CC3)cc2[nH]c1=O.
What is the InChIKey of N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide?
The InChIKey is KVQODXRWXIECPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O2/c1-2-19-24(37)33-21-11-16(18(27)12-22(21)31-19)13-35-8-5-15(6-9-35)17-3-4-20(32-23(17)28)25(38)34-36-10-7-26(29,30)14-36/h3-4,11-12,15H,2,5-10,13-14H2,1H3,(H,33,37)(H,34,38).
What are the key properties of N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide?
N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide is sourced from PubChem (CID 178132010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).