N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide

C22H24ClF3N4O3 — CID 155883397

IUPACN-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(OCC(F)F)nc3)N2)c1Cl
InChIInChI=1S/C22H24ClF3N4O3/c1-11(2)22(32)28-9-13-3-5-14(24)19(20(13)23)21-29-15(7-17(31)30-21)12-4-6-18(27-8-12)33-10-16(25)26/h3-6,8,11,15-16,21,29H,7,9-10H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyNPSJIZLFMHJELY-UHFFFAOYSA-N
MW484.91 g/mol
LogP3.64
Rot. Bonds8

About N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide

N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide (PubChem CID 155883397) has the molecular formula C22H24ClF3N4O3 and a molecular weight of 484.91 g/mol. Its IUPAC name is N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
PubChem CID155883397
Molecular FormulaC22H24ClF3N4O3
Molecular Weight484.91 g/mol
Exact Mass484.15
IUPAC NameN-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(OCC(F)F)nc3)N2)c1Cl
InChIInChI=1S/C22H24ClF3N4O3/c1-11(2)22(32)28-9-13-3-5-14(24)19(20(13)23)21-29-15(7-17(31)30-21)12-4-6-18(27-8-12)33-10-16(25)26/h3-6,8,11,15-16,21,29H,7,9-10H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyNPSJIZLFMHJELY-UHFFFAOYSA-N
XLogP3.64
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.91
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide (CID 155883397) is N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(OCC(F)F)nc3)N2)c1Cl.
What is the InChIKey of N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is NPSJIZLFMHJELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O3/c1-11(2)22(32)28-9-13-3-5-14(24)19(20(13)23)21-29-15(7-17(31)30-21)12-4-6-18(27-8-12)33-10-16(25)26/h3-6,8,11,15-16,21,29H,7,9-10H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide?
N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 484.91 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-fluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).