3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C31H31N7O3S — CID 56598714

IUPAC3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccn2cc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2c1
InChIInChI=1S/C31H31N7O3S/c32-18-20-8-10-37-19-25(33-28(37)15-20)30(40)38-9-2-5-26(38)21-3-1-4-22(16-21)29(39)35-31-34-24-7-6-23(17-27(24)42-31)36-11-13-41-14-12-36/h1,3-4,8,10,15-16,19,23,26H,2,5-7,9,11-14,17H2,(H,34,35,39)/t23-,26+/m0/s1
InChIKeyIIGBGMMYWHJVLM-JYFHCDHNSA-N
MW581.70 g/mol
LogP4.08
Rot. Bonds5

About 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56598714) has the molecular formula C31H31N7O3S and a molecular weight of 581.70 g/mol. Its IUPAC name is 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56598714
Molecular FormulaC31H31N7O3S
Molecular Weight581.70 g/mol
Exact Mass581.22
IUPAC Name3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccn2cc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2c1
InChIInChI=1S/C31H31N7O3S/c32-18-20-8-10-37-19-25(33-28(37)15-20)30(40)38-9-2-5-26(38)21-3-1-4-22(16-21)29(39)35-31-34-24-7-6-23(17-27(24)42-31)36-11-13-41-14-12-36/h1,3-4,8,10,15-16,19,23,26H,2,5-7,9,11-14,17H2,(H,34,35,39)/t23-,26+/m0/s1
InChIKeyIIGBGMMYWHJVLM-JYFHCDHNSA-N
XLogP4.08
TPSA115.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56598714) is 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccn2cc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)nc2c1.
What is the InChIKey of 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is IIGBGMMYWHJVLM-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H31N7O3S/c32-18-20-8-10-37-19-25(33-28(37)15-20)30(40)38-9-2-5-26(38)21-3-1-4-22(16-21)29(39)35-31-34-24-7-6-23(17-27(24)42-31)36-11-13-41-14-12-36/h1,3-4,8,10,15-16,19,23,26H,2,5-7,9,11-14,17H2,(H,34,35,39)/t23-,26+/m0/s1.
What are the key properties of 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 581.70 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(7-cyanoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56598714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).