N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide

C22H18ClF2N3O3 — CID 90394550

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn1)CCCC2
InChIInChI=1S/C22H18ClF2N3O3/c1-28-11-13-4-2-3-5-14(13)20(28)21(29)27-19-7-6-12(10-26-19)15-8-17-18(9-16(15)23)31-22(24,25)30-17/h6-11H,2-5H2,1H3,(H,26,27,29)
InChIKeyFSQUHXSJFLPSQP-UHFFFAOYSA-N
MW445.85 g/mol
LogP5.19
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide (PubChem CID 90394550) has the molecular formula C22H18ClF2N3O3 and a molecular weight of 445.85 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide
PubChem CID90394550
Molecular FormulaC22H18ClF2N3O3
Molecular Weight445.85 g/mol
Exact Mass445.10
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide
SMILESCn1cc2c(c1C(=O)Nc1ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn1)CCCC2
InChIInChI=1S/C22H18ClF2N3O3/c1-28-11-13-4-2-3-5-14(13)20(28)21(29)27-19-7-6-12(10-26-19)15-8-17-18(9-16(15)23)31-22(24,25)30-17/h6-11H,2-5H2,1H3,(H,26,27,29)
InChIKeyFSQUHXSJFLPSQP-UHFFFAOYSA-N
XLogP5.19
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.85
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide (CID 90394550) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide is Cn1cc2c(c1C(=O)Nc1ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn1)CCCC2.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide?
The InChIKey is FSQUHXSJFLPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3/c1-28-11-13-4-2-3-5-14(13)20(28)21(29)27-19-7-6-12(10-26-19)15-8-17-18(9-16(15)23)31-22(24,25)30-17/h6-11H,2-5H2,1H3,(H,26,27,29).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide has a molecular weight of 445.85 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-4,5,6,7-tetrahydroisoindole-1-carboxamide is sourced from PubChem (CID 90394550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).