N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide

C28H28F2N4O4 — CID 87691760

IUPACN-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc(NC(CO)CO)nc2c1C=C[NH+]([O-])C2c1c(F)cccc1F
InChIInChI=1S/C28H28F2N4O4/c1-15-5-6-16(28(37)32-17-7-8-17)11-20(15)21-12-24(31-18(13-35)14-36)33-26-19(21)9-10-34(38)27(26)25-22(29)3-2-4-23(25)30/h2-6,9-12,17-18,27,34-36H,7-8,13-14H2,1H3,(H,31,33)(H,32,37)
InChIKeyJYXISFRDOAYLPN-UHFFFAOYSA-N
MW522.55 g/mol
LogP2.45
Rot. Bonds8

About N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide

N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide (PubChem CID 87691760) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide
PubChem CID87691760
Molecular FormulaC28H28F2N4O4
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC NameN-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cc(NC(CO)CO)nc2c1C=C[NH+]([O-])C2c1c(F)cccc1F
InChIInChI=1S/C28H28F2N4O4/c1-15-5-6-16(28(37)32-17-7-8-17)11-20(15)21-12-24(31-18(13-35)14-36)33-26-19(21)9-10-34(38)27(26)25-22(29)3-2-4-23(25)30/h2-6,9-12,17-18,27,34-36H,7-8,13-14H2,1H3,(H,31,33)(H,32,37)
InChIKeyJYXISFRDOAYLPN-UHFFFAOYSA-N
XLogP2.45
TPSA121.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide with MolForge

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Related Compounds

3-[8-(2,6-difluorophenyl)-7-oxido-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-8H-1,7-naphthyridin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
CID 87637843
3-[3-(2-chloro-6-fluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-N-cyclopropyl-4-methylbenzamide
CID 57399621
3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methyl-N-propylbenzamide
CID 87859038
N-cyclopropyl-3-[4-(3-methoxybenzoyl)phenyl]-4-methylbenzamide
CID 142750926
N-cyclopropyl-3-[3-(2-fluorophenyl)triazolo[1,5-a]pyridin-7-yl]-4-methylbenzamide
CID 68579318
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
N-benzyl-3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxido-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-4-yl]-4-methylbenzamide
CID 87861779
N-cyclopropyl-4-methyl-3-[2-[2-(propan-2-ylamino)ethylamino]quinazolin-6-yl]benzamide
CID 58829322
N-cyclopropyl-4-methylbenzamide;1-fluoro-2-methylbenzene
CID 145473701
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
CID 11948181
N-cyclopropyl-4-methyl-3-[4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]benzamide
CID 69315179

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide (CID 87691760) is N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cc(NC(CO)CO)nc2c1C=C[NH+]([O-])C2c1c(F)cccc1F.
What is the InChIKey of N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide?
The InChIKey is JYXISFRDOAYLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-15-5-6-16(28(37)32-17-7-8-17)11-20(15)21-12-24(31-18(13-35)14-36)33-26-19(21)9-10-34(38)27(26)25-22(29)3-2-4-23(25)30/h2-6,9-12,17-18,27,34-36H,7-8,13-14H2,1H3,(H,31,33)(H,32,37).
What are the key properties of N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide?
N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide has a molecular weight of 522.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[8-(2,6-difluorophenyl)-2-(1,3-dihydroxypropan-2-ylamino)-7-oxido-7,8-dihydro-1,7-naphthyridin-7-ium-4-yl]-4-methylbenzamide is sourced from PubChem (CID 87691760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).