N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide

C26H27N5O3S — CID 59588447

IUPACN-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)N3CCC(c4ccncc4)C3)cccn12
InChIInChI=1S/C26H27N5O3S/c1-2-20(15-32)28-25(33)23-22(19-8-13-35-16-19)29-24-21(4-3-11-31(23)24)26(34)30-12-7-18(14-30)17-5-9-27-10-6-17/h3-6,8-11,13,16,18,20,32H,2,7,12,14-15H2,1H3,(H,28,33)/t18?,20-/m0/s1
InChIKeySLWGTZABPXOWGT-IJHRGXPZSA-N
MW489.60 g/mol
LogP3.59
Rot. Bonds7

About N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide

N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 59588447) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide
PubChem CID59588447
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide
SMILESCC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)N3CCC(c4ccncc4)C3)cccn12
InChIInChI=1S/C26H27N5O3S/c1-2-20(15-32)28-25(33)23-22(19-8-13-35-16-19)29-24-21(4-3-11-31(23)24)26(34)30-12-7-18(14-30)17-5-9-27-10-6-17/h3-6,8-11,13,16,18,20,32H,2,7,12,14-15H2,1H3,(H,28,33)/t18?,20-/m0/s1
InChIKeySLWGTZABPXOWGT-IJHRGXPZSA-N
XLogP3.59
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide (CID 59588447) is N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide is CC[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)N3CCC(c4ccncc4)C3)cccn12.
What is the InChIKey of N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is SLWGTZABPXOWGT-IJHRGXPZSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-2-20(15-32)28-25(33)23-22(19-8-13-35-16-19)29-24-21(4-3-11-31(23)24)26(34)30-12-7-18(14-30)17-5-9-27-10-6-17/h3-6,8-11,13,16,18,20,32H,2,7,12,14-15H2,1H3,(H,28,33)/t18?,20-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide?
N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybutan-2-yl]-8-(3-pyridin-4-ylpyrrolidine-1-carbonyl)-2-thiophen-3-ylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 59588447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).