2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide

C21H17F2N5O6 — CID 177031583

IUPAC2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(NC(=O)c2c(OC)ccnc2N)cn1
InChIInChI=1S/C21H17F2N5O6/c1-31-14-5-6-25-18(24)17(14)20(30)28-12-9-26-16(32-2)8-11(12)19(29)27-10-3-4-13-15(7-10)34-21(22,23)33-13/h3-9H,1-2H3,(H2,24,25)(H,27,29)(H,28,30)
InChIKeyWQXTVLVCAFVDQH-UHFFFAOYSA-N
MW473.39 g/mol
LogP2.90
Rot. Bonds6

About 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide

2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide (PubChem CID 177031583) has the molecular formula C21H17F2N5O6 and a molecular weight of 473.39 g/mol. Its IUPAC name is 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide
PubChem CID177031583
Molecular FormulaC21H17F2N5O6
Molecular Weight473.39 g/mol
Exact Mass473.11
IUPAC Name2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide
SMILESCOc1cc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(NC(=O)c2c(OC)ccnc2N)cn1
InChIInChI=1S/C21H17F2N5O6/c1-31-14-5-6-25-18(24)17(14)20(30)28-12-9-26-16(32-2)8-11(12)19(29)27-10-3-4-13-15(7-10)34-21(22,23)33-13/h3-9H,1-2H3,(H2,24,25)(H,27,29)(H,28,30)
InChIKeyWQXTVLVCAFVDQH-UHFFFAOYSA-N
XLogP2.90
TPSA146.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide (CID 177031583) is 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide is COc1cc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(NC(=O)c2c(OC)ccnc2N)cn1.
What is the InChIKey of 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide?
The InChIKey is WQXTVLVCAFVDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O6/c1-31-14-5-6-25-18(24)17(14)20(30)28-12-9-26-16(32-2)8-11(12)19(29)27-10-3-4-13-15(7-10)34-21(22,23)33-13/h3-9H,1-2H3,(H2,24,25)(H,27,29)(H,28,30).
What are the key properties of 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide?
2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide has a molecular weight of 473.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]-6-methoxy-3-pyridinyl]-4-methoxypyridine-3-carboxamide is sourced from PubChem (CID 177031583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).