N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

C28H30F2N4O2 — CID 129271928

IUPACN-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCCN1C[C@@H]2COCC[C@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H30F2N4O2/c1-4-34-15-20-16-36-10-8-22(20)24-11-19(14-32-26(24)34)23-13-21(6-5-17(23)2)33-27(35)18-7-9-31-25(12-18)28(3,29)30/h5-7,9,11-14,20,22H,4,8,10,15-16H2,1-3H3,(H,33,35)/t20-,22-/m1/s1
InChIKeyNKCGIBBFJDXHMX-IFMALSPDSA-N
MW492.57 g/mol
LogP5.78
Rot. Bonds5

About N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide

N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (PubChem CID 129271928) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
PubChem CID129271928
Molecular FormulaC28H30F2N4O2
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC NameN-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
SMILESCCN1C[C@@H]2COCC[C@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H30F2N4O2/c1-4-34-15-20-16-36-10-8-22(20)24-11-19(14-32-26(24)34)23-13-21(6-5-17(23)2)33-27(35)18-7-9-31-25(12-18)28(3,29)30/h5-7,9,11-14,20,22H,4,8,10,15-16H2,1-3H3,(H,33,35)/t20-,22-/m1/s1
InChIKeyNKCGIBBFJDXHMX-IFMALSPDSA-N
XLogP5.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide (CID 129271928) is N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is CCN1C[C@@H]2COCC[C@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cnc21.
What is the InChIKey of N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
The InChIKey is NKCGIBBFJDXHMX-IFMALSPDSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-4-34-15-20-16-36-10-8-22(20)24-11-19(14-32-26(24)34)23-13-21(6-5-17(23)2)33-27(35)18-7-9-31-25(12-18)28(3,29)30/h5-7,9,11-14,20,22H,4,8,10,15-16H2,1-3H3,(H,33,35)/t20-,22-/m1/s1.
What are the key properties of N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide?
N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,10bR)-6-ethyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c][1,8]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).