6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide

C28H32FN7O5 — CID 172626470

IUPAC6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](O)C3)c(C(=O)N[C@@H]3CCN(C)C3)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H32FN7O5/c1-34-12-10-17(15-34)31-28(38)19-14-30-25(13-22(19)35-11-4-5-18(37)16-35)32-24-9-8-21(36(39)40)27(33-24)26-20(29)6-3-7-23(26)41-2/h3,6-9,13-14,17-18,37H,4-5,10-12,15-16H2,1-2H3,(H,31,38)(H,30,32,33)/t17-,18+/m1/s1
InChIKeyXAOWSMMPJFKPLL-MSOLQXFVSA-N
MW565.61 g/mol
LogP3.34
Rot. Bonds8

About 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide

6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 172626470) has the molecular formula C28H32FN7O5 and a molecular weight of 565.61 g/mol. Its IUPAC name is 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID172626470
Molecular FormulaC28H32FN7O5
Molecular Weight565.61 g/mol
Exact Mass565.24
IUPAC Name6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](O)C3)c(C(=O)N[C@@H]3CCN(C)C3)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H32FN7O5/c1-34-12-10-17(15-34)31-28(38)19-14-30-25(13-22(19)35-11-4-5-18(37)16-35)32-24-9-8-21(36(39)40)27(33-24)26-20(29)6-3-7-23(26)41-2/h3,6-9,13-14,17-18,37H,4-5,10-12,15-16H2,1-2H3,(H,31,38)(H,30,32,33)/t17-,18+/m1/s1
InChIKeyXAOWSMMPJFKPLL-MSOLQXFVSA-N
XLogP3.34
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.61
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-6-methoxyphenyl)-6-[[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]pyridine-3-carboxylic acid
CID 172626704
6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)-N,N-dimethylpyridine-3-carboxamide
CID 172626455
2-N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2,5-diamine
CID 172626799
tert-butyl N-[(3S)-1-[2-[[5-cyano-6-(2-fluoro-6-methoxyphenyl)-2-pyridinyl]amino]-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626558
1-(3-methoxy-2-nitrophenyl)piperidin-3-ol
CID 113393178
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzamide
CID 86965404
5-amino-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62160146
6-[[4-[(3S)-3-aminopiperidin-1-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]-2-pyridinyl]amino]-2-(2-fluoro-6-methoxyphenyl)pyridine-3-carbonitrile;hydrochloride
CID 172626659
5-hydroxy-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 102741361
2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide
CID 103800110
[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
CID 172626432
N-[4-[(3S)-3-aminopiperidin-1-yl]-5-[3-(dimethylamino)-4-fluorophenyl]-2-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-amine;hydrochloride
CID 172626609

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide (CID 172626470) is 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide is COc1cccc(F)c1-c1nc(Nc2cc(N3CCC[C@H](O)C3)c(C(=O)N[C@@H]3CCN(C)C3)cn2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is XAOWSMMPJFKPLL-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H32FN7O5/c1-34-12-10-17(15-34)31-28(38)19-14-30-25(13-22(19)35-11-4-5-18(37)16-35)32-24-9-8-21(36(39)40)27(33-24)26-20(29)6-3-7-23(26)41-2/h3,6-9,13-14,17-18,37H,4-5,10-12,15-16H2,1-2H3,(H,31,38)(H,30,32,33)/t17-,18+/m1/s1.
What are the key properties of 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide?
6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 565.61 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(2-fluoro-6-methoxyphenyl)-5-nitro-2-pyridinyl]amino]-4-[(3S)-3-hydroxypiperidin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 172626470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).