N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide

C27H27F4N3O5 — CID 123836627

IUPACN-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide
SMILESCC1(N)COc2c(cc(C(O)(CNC(=O)c3ccc(OCCO)cc3)C(F)(F)F)nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C27H27F4N3O5/c1-25(32)13-18-12-21(34-22(23(18)39-15-25)16-2-6-19(28)7-3-16)26(37,27(29,30)31)14-33-24(36)17-4-8-20(9-5-17)38-11-10-35/h2-9,12,35,37H,10-11,13-15,32H2,1H3,(H,33,36)
InChIKeyXFSMGEKQQPWMIQ-UHFFFAOYSA-N
MW549.52 g/mol
LogP3.09
Rot. Bonds8

About N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide

N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide (PubChem CID 123836627) has the molecular formula C27H27F4N3O5 and a molecular weight of 549.52 g/mol. Its IUPAC name is N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide
PubChem CID123836627
Molecular FormulaC27H27F4N3O5
Molecular Weight549.52 g/mol
Exact Mass549.19
IUPAC NameN-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide
SMILESCC1(N)COc2c(cc(C(O)(CNC(=O)c3ccc(OCCO)cc3)C(F)(F)F)nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C27H27F4N3O5/c1-25(32)13-18-12-21(34-22(23(18)39-15-25)16-2-6-19(28)7-3-16)26(37,27(29,30)31)14-33-24(36)17-4-8-20(9-5-17)38-11-10-35/h2-9,12,35,37H,10-11,13-15,32H2,1H3,(H,33,36)
InChIKeyXFSMGEKQQPWMIQ-UHFFFAOYSA-N
XLogP3.09
TPSA126.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide with MolForge

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Related Compounds

N-[(2R)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 122502998
N-((S)-1-amino-4-methyl-1-oxopentan-2-yl)-4-((S)-1,2-dihydroxyethyl)-6-(4-(4-fluorophenoxy)phenyl)picolinamide
CID 56644318
6-[4-(4-fluorophenoxy)phenyl]-4-(hydroxymethyl)-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
CID 56943143
US11420976, Example 14
CID 156809848
US11420976, Example 21
CID 156809861
US11420976, Example 15
CID 156809873
US11420976, Example 3
CID 156809883
US11420976, Example 27
CID 156809893
US11420976, Example 1
CID 156809900
US11420976, Example 9
CID 158470136
US11420976, Example 13
CID 162459431
US11420976, Example 51
CID 163884105

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide?
The IUPAC name of N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide (CID 123836627) is N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide?
The canonical SMILES for N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide is CC1(N)COc2c(cc(C(O)(CNC(=O)c3ccc(OCCO)cc3)C(F)(F)F)nc2-c2ccc(F)cc2)C1.
What is the InChIKey of N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide?
The InChIKey is XFSMGEKQQPWMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O5/c1-25(32)13-18-12-21(34-22(23(18)39-15-25)16-2-6-19(28)7-3-16)26(37,27(29,30)31)14-33-24(36)17-4-8-20(9-5-17)38-11-10-35/h2-9,12,35,37H,10-11,13-15,32H2,1H3,(H,33,36).
What are the key properties of N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide?
N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide has a molecular weight of 549.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-8-(4-fluorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyridin-6-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 123836627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).