N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide

C21H24F2N4O5S — CID 134426736

IUPACN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1COCc2ccc(NC(=O)c3ccc(OC(F)F)cn3)cc21
InChIInChI=1S/C21H24F2N4O5S/c1-21(2,19(24)25)33(29,30)11-13-10-31-9-12-3-4-14(7-16(12)13)27-18(28)17-6-5-15(8-26-17)32-20(22)23/h3-8,13,20H,9-11H2,1-2H3,(H3,24,25)(H,27,28)
InChIKeyVXQKQVNDONWJQB-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.68
Rot. Bonds8

About N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide

N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide (PubChem CID 134426736) has the molecular formula C21H24F2N4O5S and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
PubChem CID134426736
Molecular FormulaC21H24F2N4O5S
Molecular Weight482.51 g/mol
Exact Mass482.14
IUPAC NameN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1COCc2ccc(NC(=O)c3ccc(OC(F)F)cn3)cc21
InChIInChI=1S/C21H24F2N4O5S/c1-21(2,19(24)25)33(29,30)11-13-10-31-9-12-3-4-14(7-16(12)13)27-18(28)17-6-5-15(8-26-17)32-20(22)23/h3-8,13,20H,9-11H2,1-2H3,(H3,24,25)(H,27,28)
InChIKeyVXQKQVNDONWJQB-UHFFFAOYSA-N
XLogP2.68
TPSA144.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide
CID 144807097
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide
CID 144807054
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 144807039
5-(difluoromethoxy)-N-[4-fluoro-3-(5,7,7-trimethyl-3-sulfanylidene-1,4-oxazepan-5-yl)phenyl]pyridine-2-carboxamide
CID 123445609
N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide
CID 123883139
N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 144651879
N-[4-(difluoromethoxy)phenyl]-5-methylpyrazine-2-carboxamide
CID 2447949
N-[3-(2-amino-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide;ethane
CID 144942361
5-bromo-N-[4-(difluoromethoxy)phenyl]pyridine-2-carboxamide
CID 62953190
N-[3-(2-amino-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 123885046
N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 123170904
N-[3-(difluoromethoxy)phenyl]-5-methylpyrazine-2-carboxamide
CID 47222176

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide (CID 134426736) is N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide is [H]/N=C(\N)C(C)(C)S(=O)(=O)CC1COCc2ccc(NC(=O)c3ccc(OC(F)F)cn3)cc21.
What is the InChIKey of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide?
The InChIKey is VXQKQVNDONWJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O5S/c1-21(2,19(24)25)33(29,30)11-13-10-31-9-12-3-4-14(7-16(12)13)27-18(28)17-6-5-15(8-26-17)32-20(22)23/h3-8,13,20H,9-11H2,1-2H3,(H3,24,25)(H,27,28).
What are the key properties of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide?
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide has a molecular weight of 482.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 134426736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).