5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide

C22H17F3N6O2 — CID 164867275

IUPAC5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide
SMILESCN(C(=O)c1cc2c(cn1)nc(N)c1ccncc12)[C@@H]1COCc2nc(C(F)(F)F)ccc21
InChIInChI=1S/C22H17F3N6O2/c1-31(18-10-33-9-17-12(18)2-3-19(29-17)22(23,24)25)21(32)15-6-13-14-7-27-5-4-11(14)20(26)30-16(13)8-28-15/h2-8,18H,9-10H2,1H3,(H2,26,30)/t18-/m1/s1
InChIKeyIUBMDUWAXOHXPL-GOSISDBHSA-N
MW454.41 g/mol
LogP3.52
Rot. Bonds2

About 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide

5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide (PubChem CID 164867275) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide.

Molecular Properties

Compound Name5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide
PubChem CID164867275
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide
SMILESCN(C(=O)c1cc2c(cn1)nc(N)c1ccncc12)[C@@H]1COCc2nc(C(F)(F)F)ccc21
InChIInChI=1S/C22H17F3N6O2/c1-31(18-10-33-9-17-12(18)2-3-19(29-17)22(23,24)25)21(32)15-6-13-14-7-27-5-4-11(14)20(26)30-16(13)8-28-15/h2-8,18H,9-10H2,1H3,(H2,26,30)/t18-/m1/s1
InChIKeyIUBMDUWAXOHXPL-GOSISDBHSA-N
XLogP3.52
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide?
The IUPAC name of 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide (CID 164867275) is 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide.
What is the SMILES notation for 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide?
The canonical SMILES for 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide is CN(C(=O)c1cc2c(cn1)nc(N)c1ccncc12)[C@@H]1COCc2nc(C(F)(F)F)ccc21.
What is the InChIKey of 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide?
The InChIKey is IUBMDUWAXOHXPL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-31(18-10-33-9-17-12(18)2-3-19(29-17)22(23,24)25)21(32)15-6-13-14-7-27-5-4-11(14)20(26)30-16(13)8-28-15/h2-8,18H,9-10H2,1H3,(H2,26,30)/t18-/m1/s1.
What are the key properties of 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide?
5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide has a molecular weight of 454.41 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide is sourced from PubChem (CID 164867275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).