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

C22H27F2N7O3 — CID 90155045

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3nccn3n2)cc1NC1CCOCC1F
InChIInChI=1S/C22H27F2N7O3/c1-22(2,33)17(24)11-27-21(32)13-10-26-19(9-16(13)28-15-5-8-34-12-14(15)23)29-18-3-4-20-25-6-7-31(20)30-18/h3-4,6-7,9-10,14-15,17,33H,5,8,11-12H2,1-2H3,(H,27,32)(H2,26,28,29,30)/t14?,15?,17-/m1/s1
InChIKeyJQLXPUHNSIZUMX-VMBOVVBDSA-N
MW475.50 g/mol
LogP2.25
Rot. Bonds8

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

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide (PubChem CID 90155045) has the molecular formula C22H27F2N7O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide
PubChem CID90155045
Molecular FormulaC22H27F2N7O3
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3nccn3n2)cc1NC1CCOCC1F
InChIInChI=1S/C22H27F2N7O3/c1-22(2,33)17(24)11-27-21(32)13-10-26-19(9-16(13)28-15-5-8-34-12-14(15)23)29-18-3-4-20-25-6-7-31(20)30-18/h3-4,6-7,9-10,14-15,17,33H,5,8,11-12H2,1-2H3,(H,27,32)(H2,26,28,29,30)/t14?,15?,17-/m1/s1
InChIKeyJQLXPUHNSIZUMX-VMBOVVBDSA-N
XLogP2.25
TPSA125.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide (CID 90155045) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3nccn3n2)cc1NC1CCOCC1F.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide?
The InChIKey is JQLXPUHNSIZUMX-VMBOVVBDSA-N. The full InChI is InChI=1S/C22H27F2N7O3/c1-22(2,33)17(24)11-27-21(32)13-10-26-19(9-16(13)28-15-5-8-34-12-14(15)23)29-18-3-4-20-25-6-7-31(20)30-18/h3-4,6-7,9-10,14-15,17,33H,5,8,11-12H2,1-2H3,(H,27,32)(H2,26,28,29,30)/t14?,15?,17-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide has a molecular weight of 475.50 g/mol, XLogP of 2.25, 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]-4-[(3-fluorooxan-4-yl)amino]-6-(imidazo[1,2-b]pyridazin-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 90155045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).