N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C28H27F3N4O3 — CID 129272319

IUPACN-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc2c(c1)[C@@H]1CCOC[C@H]1C(=O)N2C(C)C
InChIInChI=1S/C28H27F3N4O3/c1-15(2)35-25-23(21-7-8-38-14-24(21)27(35)37)10-18(12-33-25)22-11-20(13-32-16(22)3)34-26(36)17-5-4-6-19(9-17)28(29,30)31/h4-6,9-13,15,21,24H,7-8,14H2,1-3H3,(H,34,36)/t21-,24+/m0/s1
InChIKeyUPUXQGZNKHEJOW-XUZZJYLKSA-N
MW524.54 g/mol
LogP5.60
Rot. Bonds4

About N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 129272319) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID129272319
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc2c(c1)[C@@H]1CCOC[C@H]1C(=O)N2C(C)C
InChIInChI=1S/C28H27F3N4O3/c1-15(2)35-25-23(21-7-8-38-14-24(21)27(35)37)10-18(12-33-25)22-11-20(13-32-16(22)3)34-26(36)17-5-4-6-19(9-17)28(29,30)31/h4-6,9-13,15,21,24H,7-8,14H2,1-3H3,(H,34,36)/t21-,24+/m0/s1
InChIKeyUPUXQGZNKHEJOW-XUZZJYLKSA-N
XLogP5.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-[(4aS,10bR)-6-(2,2-difluoroethyl)-5-oxo-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272321
N-[5-[7-(2-hydroxyethyl)-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 139393861
N-[5-(7-ethyl-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl)-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 139393813
N-[5-(9-ethyl-8-oxo-14-oxa-1,6,9-triazatricyclo[9.5.0.02,7]hexadeca-2(7),3,5-trien-4-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272369
N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90464871
N-[5-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271912
N-[5-[(5aS,7R)-7-hydroxy-2,4,5,5a,6,7-hexahydro-1H-[1,4]oxazepino[4,5-a]quinolin-10-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271973
N-[5-[5-(dimethylamino)-6-fluoro-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684237
N-[5-[6-(1,1-dihydroxythian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 118870900
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[5-[(4aS,5S)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271690
N-[5-[(4aS,5R)-5,7-difluoro-5-(hydroxymethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129272280

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 129272319) is N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc2c(c1)[C@@H]1CCOC[C@H]1C(=O)N2C(C)C.
What is the InChIKey of N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UPUXQGZNKHEJOW-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-15(2)35-25-23(21-7-8-38-14-24(21)27(35)37)10-18(12-33-25)22-11-20(13-32-16(22)3)34-26(36)17-5-4-6-19(9-17)28(29,30)31/h4-6,9-13,15,21,24H,7-8,14H2,1-3H3,(H,34,36)/t21-,24+/m0/s1.
What are the key properties of N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 524.54 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4aS,10bR)-5-oxo-6-propan-2-yl-2,4,4a,10b-tetrahydro-1H-pyrano[3,4-c][1,8]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 129272319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).