N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide

C22H26FN5O3S — CID 155590272

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc2sc(-c3cccnc3)nc2c1NC1CCOCC1
InChIInChI=1S/C22H26FN5O3S/c1-22(2,30)16(23)12-25-19(29)15-11-26-21-18(17(15)27-14-5-8-31-9-6-14)28-20(32-21)13-4-3-7-24-10-13/h3-4,7,10-11,14,16,30H,5-6,8-9,12H2,1-2H3,(H,25,29)(H,26,27)/t16-/m1/s1
InChIKeyHFXOUFVATFRHTN-MRXNPFEDSA-N
MW459.55 g/mol
LogP3.18
Rot. Bonds7

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 155590272) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
PubChem CID155590272
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc2sc(-c3cccnc3)nc2c1NC1CCOCC1
InChIInChI=1S/C22H26FN5O3S/c1-22(2,30)16(23)12-25-19(29)15-11-26-21-18(17(15)27-14-5-8-31-9-6-14)28-20(32-21)13-4-3-7-24-10-13/h3-4,7,10-11,14,16,30H,5-6,8-9,12H2,1-2H3,(H,25,29)(H,26,27)/t16-/m1/s1
InChIKeyHFXOUFVATFRHTN-MRXNPFEDSA-N
XLogP3.18
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide (CID 155590272) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc2sc(-c3cccnc3)nc2c1NC1CCOCC1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is HFXOUFVATFRHTN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-22(2,30)16(23)12-25-19(29)15-11-26-21-18(17(15)27-14-5-8-31-9-6-14)28-20(32-21)13-4-3-7-24-10-13/h3-4,7,10-11,14,16,30H,5-6,8-9,12H2,1-2H3,(H,25,29)(H,26,27)/t16-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-7-(oxan-4-ylamino)-2-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 155590272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).