N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

C25H27F3N6O2 — CID 169110746

IUPACN-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC5CC5)nc4C(F)F)CC3)c(F)c2[nH]c1=O
InChIInChI=1S/C25H27F3N6O2/c1-2-16-24(35)32-21-17(30-16)6-3-14(20(21)26)13-33-9-11-34(12-10-33)19-8-7-18(31-22(19)23(27)28)25(36)29-15-4-5-15/h3,6-8,15,23H,2,4-5,9-13H2,1H3,(H,29,36)(H,32,35)
InChIKeyOPMLCRORLGHOSO-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.17
Rot. Bonds7

About N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide

N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 169110746) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID169110746
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC NameN-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC5CC5)nc4C(F)F)CC3)c(F)c2[nH]c1=O
InChIInChI=1S/C25H27F3N6O2/c1-2-16-24(35)32-21-17(30-16)6-3-14(20(21)26)13-33-9-11-34(12-10-33)19-8-7-18(31-22(19)23(27)28)25(36)29-15-4-5-15/h3,6-8,15,23H,2,4-5,9-13H2,1H3,(H,29,36)(H,32,35)
InChIKeyOPMLCRORLGHOSO-UHFFFAOYSA-N
XLogP3.17
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 169110746) is N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC5CC5)nc4C(F)F)CC3)c(F)c2[nH]c1=O.
What is the InChIKey of N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is OPMLCRORLGHOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-2-16-24(35)32-21-17(30-16)6-3-14(20(21)26)13-33-9-11-34(12-10-33)19-8-7-18(31-22(19)23(27)28)25(36)29-15-4-5-15/h3,6-8,15,23H,2,4-5,9-13H2,1H3,(H,29,36)(H,32,35).
What are the key properties of N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide?
N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-6-(difluoromethyl)-5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169110746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).