5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide

C40H39N9O3S — CID 166347302

IUPAC5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn(C3CCN(C4CCN(C(=O)c5cc(C6CC6)nc6c5cnn6Cc5ccsc5)CC4)C3=O)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C40H39N9O3S/c1-25-7-8-28(19-31(25)38(50)42-29-5-3-2-4-6-29)35-23-48(45-44-35)36-13-17-47(40(36)52)30-11-15-46(16-12-30)39(51)32-20-34(27-9-10-27)43-37-33(32)21-41-49(37)22-26-14-18-53-24-26/h2-8,14,18-21,23-24,27,30,36H,9-13,15-17,22H2,1H3,(H,42,50)
InChIKeyMIDXKPUZJTZANO-UHFFFAOYSA-N
MW725.88 g/mol
LogP6.32
Rot. Bonds9

About 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide

5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide (PubChem CID 166347302) has the molecular formula C40H39N9O3S and a molecular weight of 725.88 g/mol. Its IUPAC name is 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide
PubChem CID166347302
Molecular FormulaC40H39N9O3S
Molecular Weight725.88 g/mol
Exact Mass725.29
IUPAC Name5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide
SMILESCc1ccc(-c2cn(C3CCN(C4CCN(C(=O)c5cc(C6CC6)nc6c5cnn6Cc5ccsc5)CC4)C3=O)nn2)cc1C(=O)Nc1ccccc1
InChIInChI=1S/C40H39N9O3S/c1-25-7-8-28(19-31(25)38(50)42-29-5-3-2-4-6-29)35-23-48(45-44-35)36-13-17-47(40(36)52)30-11-15-46(16-12-30)39(51)32-20-34(27-9-10-27)43-37-33(32)21-41-49(37)22-26-14-18-53-24-26/h2-8,14,18-21,23-24,27,30,36H,9-13,15-17,22H2,1H3,(H,42,50)
InChIKeyMIDXKPUZJTZANO-UHFFFAOYSA-N
XLogP6.32
TPSA131.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.88
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The IUPAC name of 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide (CID 166347302) is 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide.
What is the SMILES notation for 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The canonical SMILES for 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide is Cc1ccc(-c2cn(C3CCN(C4CCN(C(=O)c5cc(C6CC6)nc6c5cnn6Cc5ccsc5)CC4)C3=O)nn2)cc1C(=O)Nc1ccccc1.
What is the InChIKey of 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
The InChIKey is MIDXKPUZJTZANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N9O3S/c1-25-7-8-28(19-31(25)38(50)42-29-5-3-2-4-6-29)35-23-48(45-44-35)36-13-17-47(40(36)52)30-11-15-46(16-12-30)39(51)32-20-34(27-9-10-27)43-37-33(32)21-41-49(37)22-26-14-18-53-24-26/h2-8,14,18-21,23-24,27,30,36H,9-13,15-17,22H2,1H3,(H,42,50).
What are the key properties of 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide?
5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide has a molecular weight of 725.88 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[1-[6-cyclopropyl-1-(thiophen-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]triazol-4-yl]-2-methyl-N-phenylbenzamide is sourced from PubChem (CID 166347302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).