N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide

C22H28FN7O3 — CID 90155219

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3nccn3n2)cc1NC1CCOCC1
InChIInChI=1S/C22H28FN7O3/c1-22(2,32)17(23)13-26-21(31)15-12-25-19(11-16(15)27-14-5-9-33-10-6-14)28-18-3-4-20-24-7-8-30(20)29-18/h3-4,7-8,11-12,14,17,32H,5-6,9-10,13H2,1-2H3,(H,26,31)(H2,25,27,28,29)/t17-/m1/s1
InChIKeyVTFFQDNSRASZOD-QGZVFWFLSA-N
MW457.51 g/mol
LogP2.30
Rot. Bonds8

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide (PubChem CID 90155219) has the molecular formula C22H28FN7O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide
PubChem CID90155219
Molecular FormulaC22H28FN7O3
Molecular Weight457.51 g/mol
Exact Mass457.22
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3nccn3n2)cc1NC1CCOCC1
InChIInChI=1S/C22H28FN7O3/c1-22(2,32)17(23)13-26-21(31)15-12-25-19(11-16(15)27-14-5-9-33-10-6-14)28-18-3-4-20-24-7-8-30(20)29-18/h3-4,7-8,11-12,14,17,32H,5-6,9-10,13H2,1-2H3,(H,26,31)(H2,25,27,28,29)/t17-/m1/s1
InChIKeyVTFFQDNSRASZOD-QGZVFWFLSA-N
XLogP2.30
TPSA125.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide (CID 90155219) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3nccn3n2)cc1NC1CCOCC1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
The InChIKey is VTFFQDNSRASZOD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28FN7O3/c1-22(2,32)17(23)13-26-21(31)15-12-25-19(11-16(15)27-14-5-9-33-10-6-14)28-18-3-4-20-24-7-8-30(20)29-18/h3-4,7-8,11-12,14,17,32H,5-6,9-10,13H2,1-2H3,(H,26,31)(H2,25,27,28,29)/t17-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(imidazo[1,2-b]pyridazin-6-ylamino)-4-(oxan-4-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).