N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide

C22H26F3N7O3 — CID 90154841

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2nc3ccnn3cc2F)cc1NC1CCOCC1F
InChIInChI=1S/C22H26F3N7O3/c1-22(2,34)17(25)9-27-21(33)12-8-26-18(7-16(12)29-15-4-6-35-11-14(15)24)30-20-13(23)10-32-19(31-20)3-5-28-32/h3,5,7-8,10,14-15,17,34H,4,6,9,11H2,1-2H3,(H,27,33)(H2,26,29,30,31)/t14?,15?,17-/m1/s1
InChIKeyPSPSZEONCZNQPJ-VMBOVVBDSA-N
MW493.49 g/mol
LogP2.38
Rot. Bonds8

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide (PubChem CID 90154841) has the molecular formula C22H26F3N7O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
PubChem CID90154841
Molecular FormulaC22H26F3N7O3
Molecular Weight493.49 g/mol
Exact Mass493.20
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2nc3ccnn3cc2F)cc1NC1CCOCC1F
InChIInChI=1S/C22H26F3N7O3/c1-22(2,34)17(25)9-27-21(33)12-8-26-18(7-16(12)29-15-4-6-35-11-14(15)24)30-20-13(23)10-32-19(31-20)3-5-28-32/h3,5,7-8,10,14-15,17,34H,4,6,9,11H2,1-2H3,(H,27,33)(H2,26,29,30,31)/t14?,15?,17-/m1/s1
InChIKeyPSPSZEONCZNQPJ-VMBOVVBDSA-N
XLogP2.38
TPSA125.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.38
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]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide (CID 90154841) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2nc3ccnn3cc2F)cc1NC1CCOCC1F.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
The InChIKey is PSPSZEONCZNQPJ-VMBOVVBDSA-N. The full InChI is InChI=1S/C22H26F3N7O3/c1-22(2,34)17(25)9-27-21(33)12-8-26-18(7-16(12)29-15-4-6-35-11-14(15)24)30-20-13(23)10-32-19(31-20)3-5-28-32/h3,5,7-8,10,14-15,17,34H,4,6,9,11H2,1-2H3,(H,27,33)(H2,26,29,30,31)/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-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-fluorooxan-4-yl)amino]-6-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 2.38, 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-[(6-fluoropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 90154841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).