[5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium

C22H30FN8O2+ — CID 123768220

IUPAC[5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium
SMILES[H]/N=C/C=NNc1cccc(Nc2nc([N+](C)(C)C3CCOCC3NC)c(F)cc2C(N)=O)c1
InChIInChI=1S/C22H29FN8O2/c1-26-18-13-33-10-7-19(18)31(2,3)22-17(23)12-16(20(25)32)21(29-22)28-14-5-4-6-15(11-14)30-27-9-8-24/h4-6,8-9,11-12,18-19,26H,7,10,13H2,1-3H3,(H4-,24,25,28,29,30,32)/p+1
InChIKeyMPANUOQQUCOPMA-UHFFFAOYSA-O
MW457.53 g/mol
LogP2.05
Rot. Bonds9

About [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium

[5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium (PubChem CID 123768220) has the molecular formula C22H30FN8O2+ and a molecular weight of 457.53 g/mol. Its IUPAC name is [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium.

Molecular Properties

Compound Name[5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium
PubChem CID123768220
Molecular FormulaC22H30FN8O2+
Molecular Weight457.53 g/mol
Exact Mass457.25
IUPAC Name[5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium
SMILES[H]/N=C/C=NNc1cccc(Nc2nc([N+](C)(C)C3CCOCC3NC)c(F)cc2C(N)=O)c1
InChIInChI=1S/C22H29FN8O2/c1-26-18-13-33-10-7-19(18)31(2,3)22-17(23)12-16(20(25)32)21(29-22)28-14-5-4-6-15(11-14)30-27-9-8-24/h4-6,8-9,11-12,18-19,26H,7,10,13H2,1-3H3,(H4-,24,25,28,29,30,32)/p+1
InChIKeyMPANUOQQUCOPMA-UHFFFAOYSA-O
XLogP2.05
TPSA137.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoro-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 145991760
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
CID 172638984
7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378749
7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378750
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
CID 177378751
6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 56599747
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 57334037
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-2-(3-chloroanilino)-5-fluoropyridine-3-carboxamide
CID 67508276
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 67508919
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-2-[(5-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
CID 67509492
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(3-methylanilino)pyridine-3-carboxamide
CID 67509668
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-5-fluoro-2-(pyridin-3-ylamino)pyridine-3-carboxamide
CID 67509688

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium?
The IUPAC name of [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium (CID 123768220) is [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium.
What is the SMILES notation for [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium?
The canonical SMILES for [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium is [H]/N=C/C=NNc1cccc(Nc2nc([N+](C)(C)C3CCOCC3NC)c(F)cc2C(N)=O)c1.
What is the InChIKey of [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium?
The InChIKey is MPANUOQQUCOPMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29FN8O2/c1-26-18-13-33-10-7-19(18)31(2,3)22-17(23)12-16(20(25)32)21(29-22)28-14-5-4-6-15(11-14)30-27-9-8-24/h4-6,8-9,11-12,18-19,26H,7,10,13H2,1-3H3,(H4-,24,25,28,29,30,32)/p+1.
What are the key properties of [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium?
[5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium has a molecular weight of 457.53 g/mol, XLogP of 2.05, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium is sourced from PubChem (CID 123768220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).