N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide

C35H38N10O4S2 — CID 123698516

IUPACN-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
SMILESO=C(NCC1CNCC(c2csc(C(O)c3nc4nccc(C(=O)NC5CCCNC5)c4[nH]3)c2)C1)c1ccnc2nc(C(O)c3cccs3)[nH]c12
InChIInChI=1S/C35H38N10O4S2/c46-28(24-4-2-10-50-24)32-42-26-22(5-8-38-30(26)44-32)34(48)40-14-18-11-19(15-37-13-18)20-12-25(51-17-20)29(47)33-43-27-23(6-9-39-31(27)45-33)35(49)41-21-3-1-7-36-16-21/h2,4-6,8-10,12,17-19,21,28-29,36-37,46-47H,1,3,7,11,13-16H2,(H,40,48)(H,41,49)(H,38,42,44)(H,39,43,45)
InChIKeyYGDIUGKZGSSVJX-UHFFFAOYSA-N
MW726.89 g/mol
LogP3.12
Rot. Bonds10

About N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide

N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide (PubChem CID 123698516) has the molecular formula C35H38N10O4S2 and a molecular weight of 726.89 g/mol. Its IUPAC name is N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
PubChem CID123698516
Molecular FormulaC35H38N10O4S2
Molecular Weight726.89 g/mol
Exact Mass726.25
IUPAC NameN-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
SMILESO=C(NCC1CNCC(c2csc(C(O)c3nc4nccc(C(=O)NC5CCCNC5)c4[nH]3)c2)C1)c1ccnc2nc(C(O)c3cccs3)[nH]c12
InChIInChI=1S/C35H38N10O4S2/c46-28(24-4-2-10-50-24)32-42-26-22(5-8-38-30(26)44-32)34(48)40-14-18-11-19(15-37-13-18)20-12-25(51-17-20)29(47)33-43-27-23(6-9-39-31(27)45-33)35(49)41-21-3-1-7-36-16-21/h2,4-6,8-10,12,17-19,21,28-29,36-37,46-47H,1,3,7,11,13-16H2,(H,40,48)(H,41,49)(H,38,42,44)(H,39,43,45)
InChIKeyYGDIUGKZGSSVJX-UHFFFAOYSA-N
XLogP3.12
TPSA205.86 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.89
LogP ≤ 53.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide with MolForge

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Related Compounds

2-[4-(3-hydroxypyrrolidin-1-yl)thiophen-2-yl]-N-[(3S)-piperidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49856645
2-[hydroxy(thiophen-2-yl)methyl]-N-[(3S)-piperidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49857210
2-[hydroxy(thiophen-2-yl)methyl]-N-[[(3S)-piperidin-3-yl]methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49857211
2-[hydroxy(thiophen-2-yl)methyl]-N-[[(3R)-piperidin-3-yl]methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49857404
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CID 70308485
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CID 70308488
2-[4-(3-hydroxypyrrolidin-1-yl)thiophen-2-yl]-N-piperidin-3-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
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N-(3,3-dimethylbutan-2-yl)-2-[5-[hydroxy-[1-(1H-imidazol-5-yl)propan-2-ylamino]methyl]thiophen-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 123266222
10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
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2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]thiophen-2-yl]-N-piperidin-3-yl-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 123827152

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide?
The IUPAC name of N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide (CID 123698516) is N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide.
What is the SMILES notation for N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide?
The canonical SMILES for N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide is O=C(NCC1CNCC(c2csc(C(O)c3nc4nccc(C(=O)NC5CCCNC5)c4[nH]3)c2)C1)c1ccnc2nc(C(O)c3cccs3)[nH]c12.
What is the InChIKey of N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide?
The InChIKey is YGDIUGKZGSSVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N10O4S2/c46-28(24-4-2-10-50-24)32-42-26-22(5-8-38-30(26)44-32)34(48)40-14-18-11-19(15-37-13-18)20-12-25(51-17-20)29(47)33-43-27-23(6-9-39-31(27)45-33)35(49)41-21-3-1-7-36-16-21/h2,4-6,8-10,12,17-19,21,28-29,36-37,46-47H,1,3,7,11,13-16H2,(H,40,48)(H,41,49)(H,38,42,44)(H,39,43,45).
What are the key properties of N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide?
N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide has a molecular weight of 726.89 g/mol, XLogP of 3.12, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide is sourced from PubChem (CID 123698516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).