[5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium

C22H31FN5O+ — CID 123145499

IUPAC[5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium
SMILESCNC1CCCCC1[N+](C)(C)c1nc(Nc2ccc(C)cc2)c(C(N)=O)cc1F
InChIInChI=1S/C22H30FN5O/c1-14-9-11-15(12-10-14)26-21-16(20(24)29)13-17(23)22(27-21)28(3,4)19-8-6-5-7-18(19)25-2/h9-13,18-19,25H,5-8H2,1-4H3,(H2-,24,26,27,29)/p+1
InChIKeyGJVOCGZBZINKND-UHFFFAOYSA-O
MW400.52 g/mol
LogP3.47
Rot. Bonds6

About [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium

[5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium (PubChem CID 123145499) has the molecular formula C22H31FN5O+ and a molecular weight of 400.52 g/mol. Its IUPAC name is [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium.

Molecular Properties

Compound Name[5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium
PubChem CID123145499
Molecular FormulaC22H31FN5O+
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name[5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium
SMILESCNC1CCCCC1[N+](C)(C)c1nc(Nc2ccc(C)cc2)c(C(N)=O)cc1F
InChIInChI=1S/C22H30FN5O/c1-14-9-11-15(12-10-14)26-21-16(20(24)29)13-17(23)22(27-21)28(3,4)19-8-6-5-7-18(19)25-2/h9-13,18-19,25H,5-8H2,1-4H3,(H2-,24,26,27,29)/p+1
InChIKeyGJVOCGZBZINKND-UHFFFAOYSA-O
XLogP3.47
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium
CID 123334444
[5-carbamoyl-3-fluoro-6-[(5-fluoro-3-pyridinyl)amino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium
CID 123428846
2-[4-[(aminomethylideneamino)methylideneamino]anilino]-5-fluoro-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
CID 129192888
6-fluoro-2-(4-methylanilino)pyridine-3-carboxamide
CID 141334617
6-[(1-aminocyclopropyl)methylamino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide
CID 129192976
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(4-chloroanilino)-5-fluoropyridine-3-carboxamide
CID 69285084
6-[[(1R)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 163538424
6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 56599745
6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 56599747
6-[(1-aminocyclopropyl)-propylamino]-5-fluoro-2-(4-methylanilino)pyridine-3-carboxamide
CID 67509421
5-fluoro-2-[(5-imidazol-1-yl-3-pyridinyl)amino]-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
CID 129192209
6-amino-2-(3,4-dimethylanilino)-5-fluoropyridine-3-carboxamide
CID 134187946

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium?
The IUPAC name of [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium (CID 123145499) is [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium.
What is the SMILES notation for [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium?
The canonical SMILES for [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium is CNC1CCCCC1[N+](C)(C)c1nc(Nc2ccc(C)cc2)c(C(N)=O)cc1F.
What is the InChIKey of [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium?
The InChIKey is GJVOCGZBZINKND-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30FN5O/c1-14-9-11-15(12-10-14)26-21-16(20(24)29)13-17(23)22(27-21)28(3,4)19-8-6-5-7-18(19)25-2/h9-13,18-19,25H,5-8H2,1-4H3,(H2-,24,26,27,29)/p+1.
What are the key properties of [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium?
[5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium has a molecular weight of 400.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium is sourced from PubChem (CID 123145499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).