5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide

C21H27FN8O2 — CID 129192654

IUPAC5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide
SMILES[H]/N=C/C=N\Nc1cccc(Nc2nc(N(C)[C@@H]3CCOCC3NC)c(F)cc2C(N)=O)c1
InChIInChI=1S/C21H27FN8O2/c1-25-17-12-32-9-6-18(17)30(2)21-16(22)11-15(19(24)31)20(28-21)27-13-4-3-5-14(10-13)29-26-8-7-23/h3-5,7-8,10-11,17-18,23,25,29H,6,9,12H2,1-2H3,(H2,24,31)(H,27,28)/b23-7+,26-8-/t17?,18-/m1/s1
InChIKeyGCCGZBDIXJKDMW-QWUNQNHLSA-N
MW442.50 g/mol
LogP1.92
Rot. Bonds9

About 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide

5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide (PubChem CID 129192654) has the molecular formula C21H27FN8O2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide
PubChem CID129192654
Molecular FormulaC21H27FN8O2
Molecular Weight442.50 g/mol
Exact Mass442.22
IUPAC Name5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide
SMILES[H]/N=C/C=N\Nc1cccc(Nc2nc(N(C)[C@@H]3CCOCC3NC)c(F)cc2C(N)=O)c1
InChIInChI=1S/C21H27FN8O2/c1-25-17-12-32-9-6-18(17)30(2)21-16(22)11-15(19(24)31)20(28-21)27-13-4-3-5-14(10-13)29-26-8-7-23/h3-5,7-8,10-11,17-18,23,25,29H,6,9,12H2,1-2H3,(H2,24,31)(H,27,28)/b23-7+,26-8-/t17?,18-/m1/s1
InChIKeyGCCGZBDIXJKDMW-QWUNQNHLSA-N
XLogP1.92
TPSA140.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide with MolForge

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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-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide (CID 129192654) is 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide is [H]/N=C/C=N\Nc1cccc(Nc2nc(N(C)[C@@H]3CCOCC3NC)c(F)cc2C(N)=O)c1.
What is the InChIKey of 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is GCCGZBDIXJKDMW-QWUNQNHLSA-N. The full InChI is InChI=1S/C21H27FN8O2/c1-25-17-12-32-9-6-18(17)30(2)21-16(22)11-15(19(24)31)20(28-21)27-13-4-3-5-14(10-13)29-26-8-7-23/h3-5,7-8,10-11,17-18,23,25,29H,6,9,12H2,1-2H3,(H2,24,31)(H,27,28)/b23-7+,26-8-/t17?,18-/m1/s1.
What are the key properties of 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide?
5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 1.92, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 129192654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).