N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide

C20H25FN4O2S2 — CID 155590325

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide
SMILESCc1ncc(-c2cc3c(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cnc3s2)s1
InChIInChI=1S/C20H25FN4O2S2/c1-10(2)25-17-12-6-14(15-8-22-11(3)28-15)29-19(12)24-7-13(17)18(26)23-9-16(21)20(4,5)27/h6-8,10,16,27H,9H2,1-5H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyFQGRPAJLOKAANP-MRXNPFEDSA-N
MW436.58 g/mol
LogP4.39
Rot. Bonds7

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590325) has the molecular formula C20H25FN4O2S2 and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide
PubChem CID155590325
Molecular FormulaC20H25FN4O2S2
Molecular Weight436.58 g/mol
Exact Mass436.14
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide
SMILESCc1ncc(-c2cc3c(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cnc3s2)s1
InChIInChI=1S/C20H25FN4O2S2/c1-10(2)25-17-12-6-14(15-8-22-11(3)28-15)29-19(12)24-7-13(17)18(26)23-9-16(21)20(4,5)27/h6-8,10,16,27H,9H2,1-5H3,(H,23,26)(H,24,25)/t16-/m1/s1
InChIKeyFQGRPAJLOKAANP-MRXNPFEDSA-N
XLogP4.39
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.39
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]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide (CID 155590325) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide is Cc1ncc(-c2cc3c(NC(C)C)c(C(=O)NC[C@@H](F)C(C)(C)O)cnc3s2)s1.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is FQGRPAJLOKAANP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25FN4O2S2/c1-10(2)25-17-12-6-14(15-8-22-11(3)28-15)29-19(12)24-7-13(17)18(26)23-9-16(21)20(4,5)27/h6-8,10,16,27H,9H2,1-5H3,(H,23,26)(H,24,25)/t16-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.39, 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]-2-(2-methyl-1,3-thiazol-5-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).