N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide

C20H21ClF2N4O2 — CID 155883447

IUPACN-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(Cl)cn3)N2)c1F
InChIInChI=1S/C20H21ClF2N4O2/c1-10(2)20(29)25-8-11-3-5-13(22)17(18(11)23)19-26-15(7-16(28)27-19)14-6-4-12(21)9-24-14/h3-6,9-10,15,19,26H,7-8H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyQIGKHHYHOOCEBC-UHFFFAOYSA-N
MW422.86 g/mol
LogP3.13
Rot. Bonds5

About N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide

N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide (PubChem CID 155883447) has the molecular formula C20H21ClF2N4O2 and a molecular weight of 422.86 g/mol. Its IUPAC name is N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
PubChem CID155883447
Molecular FormulaC20H21ClF2N4O2
Molecular Weight422.86 g/mol
Exact Mass422.13
IUPAC NameN-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(Cl)cn3)N2)c1F
InChIInChI=1S/C20H21ClF2N4O2/c1-10(2)20(29)25-8-11-3-5-13(22)17(18(11)23)19-26-15(7-16(28)27-19)14-6-4-12(21)9-24-14/h3-6,9-10,15,19,26H,7-8H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyQIGKHHYHOOCEBC-UHFFFAOYSA-N
XLogP3.13
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide (CID 155883447) is N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(F)c(C2NC(=O)CC(c3ccc(Cl)cn3)N2)c1F.
What is the InChIKey of N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
The InChIKey is QIGKHHYHOOCEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O2/c1-10(2)20(29)25-8-11-3-5-13(22)17(18(11)23)19-26-15(7-16(28)27-19)14-6-4-12(21)9-24-14/h3-6,9-10,15,19,26H,7-8H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide?
N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide has a molecular weight of 422.86 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(5-chloro-2-pyridinyl)-6-oxo-1,3-diazinan-2-yl]-2,4-difluorophenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).