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

C21H18F3N7O2 — CID 164867180

IUPAC4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide
SMILESCc1[nH]nc2c1c(N)nc1cnc(C(=O)N(C)[C@@H]3COCc4nc(C(F)(F)F)ccc43)cc12
InChIInChI=1S/C21H18F3N7O2/c1-9-17-18(30-29-9)11-5-12(26-6-13(11)28-19(17)25)20(32)31(2)15-8-33-7-14-10(15)3-4-16(27-14)21(22,23)24/h3-6,15H,7-8H2,1-2H3,(H2,25,28)(H,29,30)/t15-/m1/s1
InChIKeyDXDYUQQVGANDAA-OAHLLOKOSA-N
MW457.42 g/mol
LogP3.15
Rot. Bonds2

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

4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide (PubChem CID 164867180) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide.

Molecular Properties

Compound Name4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide
PubChem CID164867180
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide
SMILESCc1[nH]nc2c1c(N)nc1cnc(C(=O)N(C)[C@@H]3COCc4nc(C(F)(F)F)ccc43)cc12
InChIInChI=1S/C21H18F3N7O2/c1-9-17-18(30-29-9)11-5-12(26-6-13(11)28-19(17)25)20(32)31(2)15-8-33-7-14-10(15)3-4-16(27-14)21(22,23)24/h3-6,15H,7-8H2,1-2H3,(H2,25,28)(H,29,30)/t15-/m1/s1
InChIKeyDXDYUQQVGANDAA-OAHLLOKOSA-N
XLogP3.15
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide?
The IUPAC name of 4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide (CID 164867180) is 4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide.
What is the SMILES notation for 4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide?
The canonical SMILES for 4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide is Cc1[nH]nc2c1c(N)nc1cnc(C(=O)N(C)[C@@H]3COCc4nc(C(F)(F)F)ccc43)cc12.
What is the InChIKey of 4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide?
The InChIKey is DXDYUQQVGANDAA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c1-9-17-18(30-29-9)11-5-12(26-6-13(11)28-19(17)25)20(32)31(2)15-8-33-7-14-10(15)3-4-16(27-14)21(22,23)24/h3-6,15H,7-8H2,1-2H3,(H2,25,28)(H,29,30)/t15-/m1/s1.
What are the key properties of 4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide?
4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N,3-dimethyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]-2H-pyrazolo[4,3-c][1,7]naphthyridine-8-carboxamide is sourced from PubChem (CID 164867180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).