N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide

C21H25FN4O3S — CID 155590271

IUPACN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2sc(-c3ccc(=O)[nH]c3)cc12
InChIInChI=1S/C21H25FN4O3S/c1-11(2)26-18-13-7-15(12-5-6-17(27)23-8-12)30-20(13)25-9-14(18)19(28)24-10-16(22)21(3,4)29/h5-9,11,16,29H,10H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/t16-/m1/s1
InChIKeyNSZUKUCTIKSHPM-MRXNPFEDSA-N
MW432.52 g/mol
LogP3.31
Rot. Bonds7

About N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide

N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 155590271) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide
PubChem CID155590271
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC NameN-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2sc(-c3ccc(=O)[nH]c3)cc12
InChIInChI=1S/C21H25FN4O3S/c1-11(2)26-18-13-7-15(12-5-6-17(27)23-8-12)30-20(13)25-9-14(18)19(28)24-10-16(22)21(3,4)29/h5-9,11,16,29H,10H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/t16-/m1/s1
InChIKeyNSZUKUCTIKSHPM-MRXNPFEDSA-N
XLogP3.31
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-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-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide (CID 155590271) is N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-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-(6-oxo-1H-pyridin-3-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-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide is CC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2sc(-c3ccc(=O)[nH]c3)cc12.
What is the InChIKey of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is NSZUKUCTIKSHPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-11(2)26-18-13-7-15(12-5-6-17(27)23-8-12)30-20(13)25-9-14(18)19(28)24-10-16(22)21(3,4)29/h5-9,11,16,29H,10H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/t16-/m1/s1.
What are the key properties of N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide?
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-2-(6-oxo-1H-pyridin-3-yl)-4-(propan-2-ylamino)thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 155590271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).