1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

C23H19F2N3O5 — CID 25117651

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1c[nH]c(=O)c(CO)c1
InChIInChI=1S/C23H19F2N3O5/c1-12-2-5-18(27-19(12)13-8-14(11-29)20(30)26-10-13)28-21(31)22(6-7-22)15-3-4-16-17(9-15)33-23(24,25)32-16/h2-5,8-10,29H,6-7,11H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyRKBPBVDAHGTVQZ-UHFFFAOYSA-N
MW455.42 g/mol
LogP3.23
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 25117651) has the molecular formula C23H19F2N3O5 and a molecular weight of 455.42 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID25117651
Molecular FormulaC23H19F2N3O5
Molecular Weight455.42 g/mol
Exact Mass455.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1c[nH]c(=O)c(CO)c1
InChIInChI=1S/C23H19F2N3O5/c1-12-2-5-18(27-19(12)13-8-14(11-29)20(30)26-10-13)28-21(31)22(6-7-22)15-3-4-16-17(9-15)33-23(24,25)32-16/h2-5,8-10,29H,6-7,11H2,1H3,(H,26,30)(H,27,28,31)
InChIKeyRKBPBVDAHGTVQZ-UHFFFAOYSA-N
XLogP3.23
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 25117651) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1c[nH]c(=O)c(CO)c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is RKBPBVDAHGTVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O5/c1-12-2-5-18(27-19(12)13-8-14(11-29)20(30)26-10-13)28-21(31)22(6-7-22)15-3-4-16-17(9-15)33-23(24,25)32-16/h2-5,8-10,29H,6-7,11H2,1H3,(H,26,30)(H,27,28,31).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 455.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[5-(hydroxymethyl)-6-oxo-1H-pyridin-3-yl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 25117651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).