[4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone

C22H23F2IN4O2 — CID 162551168

IUPAC[4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C(F)(F)I)cc1Nc1ncc(C(=O)N2CCCCC2)c2c1ccn2C
InChIInChI=1S/C22H23F2IN4O2/c1-28-11-8-15-19(28)16(21(30)29-9-4-3-5-10-29)13-26-20(15)27-17-12-14(22(23,24)25)6-7-18(17)31-2/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,26,27)
InChIKeyVLSODBGKJRRLQA-UHFFFAOYSA-N
MW540.35 g/mol
LogP5.44
Rot. Bonds5

About [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone

[4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone (PubChem CID 162551168) has the molecular formula C22H23F2IN4O2 and a molecular weight of 540.35 g/mol. Its IUPAC name is [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone
PubChem CID162551168
Molecular FormulaC22H23F2IN4O2
Molecular Weight540.35 g/mol
Exact Mass540.08
IUPAC Name[4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(C(F)(F)I)cc1Nc1ncc(C(=O)N2CCCCC2)c2c1ccn2C
InChIInChI=1S/C22H23F2IN4O2/c1-28-11-8-15-19(28)16(21(30)29-9-4-3-5-10-29)13-26-20(15)27-17-12-14(22(23,24)25)6-7-18(17)31-2/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,26,27)
InChIKeyVLSODBGKJRRLQA-UHFFFAOYSA-N
XLogP5.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-[2-methoxy-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68869763
[4-(5-fluoro-2-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867316
[4-(3-chloro-4-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68867364
N-(5-fluoro-2-methoxyphenyl)-1-methyl-7-(1-piperidin-1-ylethenyl)pyrrolo[3,2-c]pyridin-4-amine
CID 89229930
[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68990550
[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 87607051
[4-(5-methoxy-2-methylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68868590
[4-[3-chloro-4-(trifluoromethoxy)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867690
[4-(3-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867452
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone
CID 68867378
[4-[3-bromo-5-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68869660
[4-(3,4-dimethylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68866647

Frequently Asked Questions

What is the IUPAC name of [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone (CID 162551168) is [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone is COc1ccc(C(F)(F)I)cc1Nc1ncc(C(=O)N2CCCCC2)c2c1ccn2C.
What is the InChIKey of [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone?
The InChIKey is VLSODBGKJRRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2IN4O2/c1-28-11-8-15-19(28)16(21(30)29-9-4-3-5-10-29)13-26-20(15)27-17-12-14(22(23,24)25)6-7-18(17)31-2/h6-8,11-13H,3-5,9-10H2,1-2H3,(H,26,27).
What are the key properties of [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone?
[4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone has a molecular weight of 540.35 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[difluoro(iodo)methyl]-2-methoxyanilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 162551168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).