N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide

C20H24FN5O2S — CID 155590319

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2sc(-c3ccnnc3)cc12
InChIInChI=1S/C20H24FN5O2S/c1-11(2)26-17-13-7-15(12-5-6-24-25-8-12)29-19(13)23-9-14(17)18(27)22-10-16(21)20(3,4)28/h5-9,11,16,28H,10H2,1-4H3,(H,22,27)(H,23,26)/t16-/m1/s1
InChIKeyZPCCNRBLBUTUHK-MRXNPFEDSA-N
MW417.51 g/mol
LogP3.41
Rot. Bonds7

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590319) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide
PubChem CID155590319
Molecular FormulaC20H24FN5O2S
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2sc(-c3ccnnc3)cc12
InChIInChI=1S/C20H24FN5O2S/c1-11(2)26-17-13-7-15(12-5-6-24-25-8-12)29-19(13)23-9-14(17)18(27)22-10-16(21)20(3,4)28/h5-9,11,16,28H,10H2,1-4H3,(H,22,27)(H,23,26)/t16-/m1/s1
InChIKeyZPCCNRBLBUTUHK-MRXNPFEDSA-N
XLogP3.41
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide (CID 155590319) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide is CC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2sc(-c3ccnnc3)cc12.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is ZPCCNRBLBUTUHK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c1-11(2)26-17-13-7-15(12-5-6-24-25-8-12)29-19(13)23-9-14(17)18(27)22-10-16(21)20(3,4)28/h5-9,11,16,28H,10H2,1-4H3,(H,22,27)(H,23,26)/t16-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 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]-4-(propan-2-ylamino)-2-pyridazin-4-ylthieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).