[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid

C12H16FN3O2 — CID 155141772

IUPAC[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid
SMILESCN1CC=C(C2=C(NC(=O)O)CNC=C2F)CC1
InChIInChI=1S/C12H16FN3O2/c1-16-4-2-8(3-5-16)11-9(13)6-14-7-10(11)15-12(17)18/h2,6,14-15H,3-5,7H2,1H3,(H,17,18)
InChIKeyHNQCUCIIJUQNEN-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.18
Rot. Bonds2

About [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid

[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid (PubChem CID 155141772) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid
PubChem CID155141772
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid
SMILESCN1CC=C(C2=C(NC(=O)O)CNC=C2F)CC1
InChIInChI=1S/C12H16FN3O2/c1-16-4-2-8(3-5-16)11-9(13)6-14-7-10(11)15-12(17)18/h2,6,14-15H,3-5,7H2,1H3,(H,17,18)
InChIKeyHNQCUCIIJUQNEN-UHFFFAOYSA-N
XLogP1.18
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamate
CID 155657596
[5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid
CID 139391113

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid?
The IUPAC name of [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid (CID 155141772) is [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid.
What is the SMILES notation for [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid?
The canonical SMILES for [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid is CN1CC=C(C2=C(NC(=O)O)CNC=C2F)CC1.
What is the InChIKey of [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid?
The InChIKey is HNQCUCIIJUQNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-16-4-2-8(3-5-16)11-9(13)6-14-7-10(11)15-12(17)18/h2,6,14-15H,3-5,7H2,1H3,(H,17,18).
What are the key properties of [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid?
[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid has a molecular weight of 253.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid is sourced from PubChem (CID 155141772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).