N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C23H18ClF2N3O4 — CID 91096555

IUPACN-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCOc1nccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1Cl
InChIInChI=1S/C23H18ClF2N3O4/c1-12-3-6-17(28-19(12)14-7-10-27-20(31-2)18(14)24)29-21(30)22(8-9-22)13-4-5-15-16(11-13)33-23(25,26)32-15/h3-7,10-11H,8-9H2,1-2H3,(H,28,29,30)
InChIKeyMCRIGDBOERCFAK-UHFFFAOYSA-N
MW473.86 g/mol
LogP5.11
Rot. Bonds5

About N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 91096555) has the molecular formula C23H18ClF2N3O4 and a molecular weight of 473.86 g/mol. Its IUPAC name is N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID91096555
Molecular FormulaC23H18ClF2N3O4
Molecular Weight473.86 g/mol
Exact Mass473.10
IUPAC NameN-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCOc1nccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1Cl
InChIInChI=1S/C23H18ClF2N3O4/c1-12-3-6-17(28-19(12)14-7-10-27-20(31-2)18(14)24)29-21(30)22(8-9-22)13-4-5-15-16(11-13)33-23(25,26)32-15/h3-7,10-11H,8-9H2,1-2H3,(H,28,29,30)
InChIKeyMCRIGDBOERCFAK-UHFFFAOYSA-N
XLogP5.11
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.86
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 91096555) is N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is COc1nccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1Cl.
What is the InChIKey of N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is MCRIGDBOERCFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O4/c1-12-3-6-17(28-19(12)14-7-10-27-20(31-2)18(14)24)29-21(30)22(8-9-22)13-4-5-15-16(11-13)33-23(25,26)32-15/h3-7,10-11H,8-9H2,1-2H3,(H,28,29,30).
What are the key properties of N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 473.86 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-chloro-2-methoxy-4-pyridinyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 91096555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).