N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 163484223) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name	N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID	163484223
Molecular Formula	C23H31FN6O2
Molecular Weight	442.54 g/mol
Exact Mass	442.25
IUPAC Name	N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILES	C=Nc1ccc(Nc2cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)cc1/C=N/C
InChI	InChI=1S/C23H31FN6O2/c1-14(2)29-19-10-21(30-16-7-8-18(26-6)15(9-16)11-25-5)27-12-17(19)22(31)28-13-20(24)23(3,4)32/h7-12,14,20,32H,6,13H2,1-5H3,(H,28,31)(H2,27,29,30)/b25-11+/t20-/m1/s1
InChIKey	CHEBRDUMHJGSFP-UEAIBJGASA-N
XLogP	3.87
TPSA	111.00 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 163484223) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide is C=Nc1ccc(Nc2cc(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cn2)cc1/C=N/C.

What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is CHEBRDUMHJGSFP-UEAIBJGASA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-14(2)29-19-10-21(30-16-7-8-18(26-6)15(9-16)11-25-5)27-12-17(19)22(31)28-13-20(24)23(3,4)32/h7-12,14,20,32H,6,13H2,1-5H3,(H,28,31)(H2,27,29,30)/b25-11+/t20-/m1/s1.

What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide?

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.87, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[4-(methylideneamino)-3-(methyliminomethyl)anilino]-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 163484223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).