trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide

C23H23N7O3S — CID 135344954

IUPACtrans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCCS(=O)(=O)n1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(-c4cnccc4C)nc(N)c3cn2)cn1
InChIInChI=1S/C23H23N7O3S/c1-3-34(32,33)30-12-15(9-27-30)16-8-17(16)23(31)29-21-7-14-6-20(18-10-25-5-4-13(18)2)28-22(24)19(14)11-26-21/h4-7,9-12,16-17H,3,8H2,1-2H3,(H2,24,28)(H,26,29,31)/t16-,17+/m0/s1
InChIKeyNXFLJEJMNUQHRC-DLBZAZTESA-N
MW477.55 g/mol
LogP2.72
Rot. Bonds6

About trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 135344954) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID135344954
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Nametrans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCCS(=O)(=O)n1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(-c4cnccc4C)nc(N)c3cn2)cn1
InChIInChI=1S/C23H23N7O3S/c1-3-34(32,33)30-12-15(9-27-30)16-8-17(16)23(31)29-21-7-14-6-20(18-10-25-5-4-13(18)2)28-22(24)19(14)11-26-21/h4-7,9-12,16-17H,3,8H2,1-2H3,(H2,24,28)(H,26,29,31)/t16-,17+/m0/s1
InChIKeyNXFLJEJMNUQHRC-DLBZAZTESA-N
XLogP2.72
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 135344954) is trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide is CCS(=O)(=O)n1cc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(-c4cnccc4C)nc(N)c3cn2)cn1.
What is the InChIKey of trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is NXFLJEJMNUQHRC-DLBZAZTESA-N. The full InChI is InChI=1S/C23H23N7O3S/c1-3-34(32,33)30-12-15(9-27-30)16-8-17(16)23(31)29-21-7-14-6-20(18-10-25-5-4-13(18)2)28-22(24)19(14)11-26-21/h4-7,9-12,16-17H,3,8H2,1-2H3,(H2,24,28)(H,26,29,31)/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-ethylsulfonylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135344954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).