N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide

C26H34FN3O3 — CID 123883139

IUPACN-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide
SMILES[H]/N=C(/C(CC)C1(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)COCC1C)C(C)(C)C
InChIInChI=1S/C26H34FN3O3/c1-7-19(23(28)25(3,4)5)26(15-33-14-16(26)2)20-12-17(8-10-21(20)27)30-24(31)22-11-9-18(32-6)13-29-22/h8-13,16,19,28H,7,14-15H2,1-6H3,(H,30,31)/b28-23-
InChIKeyHTLBAZIFAXYTFM-NFFVHWSESA-N
MW455.57 g/mol
LogP5.48
Rot. Bonds7

About N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide

N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 123883139) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide
PubChem CID123883139
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC NameN-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide
SMILES[H]/N=C(/C(CC)C1(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)COCC1C)C(C)(C)C
InChIInChI=1S/C26H34FN3O3/c1-7-19(23(28)25(3,4)5)26(15-33-14-16(26)2)20-12-17(8-10-21(20)27)30-24(31)22-11-9-18(32-6)13-29-22/h8-13,16,19,28H,7,14-15H2,1-6H3,(H,30,31)/b28-23-
InChIKeyHTLBAZIFAXYTFM-NFFVHWSESA-N
XLogP5.48
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-fluoro-3-[3-(5-imino-6,6-dimethylheptan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 123970257
N-(4-fluoro-3-propylphenyl)-5-methoxypyridine-2-carboxamide
CID 126634300
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
N-[3-[(2R,5S)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 118326732
N-[3-(3,4-dimethyloxolan-3-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 123510810
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506
N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 144651879
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89095045
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 77411750
tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
CID 126584190

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide (CID 123883139) is N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide is [H]/N=C(/C(CC)C1(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)COCC1C)C(C)(C)C.
What is the InChIKey of N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is HTLBAZIFAXYTFM-NFFVHWSESA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-7-19(23(28)25(3,4)5)26(15-33-14-16(26)2)20-12-17(8-10-21(20)27)30-24(31)22-11-9-18(32-6)13-29-22/h8-13,16,19,28H,7,14-15H2,1-6H3,(H,30,31)/b28-23-.
What are the key properties of N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide?
N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123883139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).