N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide

C41H43N9O3S2 — CID 144520252

IUPACN-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)N3CCN(CCOc4ccc(C(C)c5nc(-c6cc(C(=O)NCCc7cn8ccccc8n7)n(C)c6)cs5)cc4)CC3)c2)cs1
InChIInChI=1S/C41H43N9O3S2/c1-27(40-46-36(26-55-40)31-21-37(47(3)23-31)39(51)42-12-11-32-24-50-13-5-4-6-38(50)45-32)29-7-9-33(10-8-29)53-19-18-48-14-16-49(17-15-48)41(52)34-20-30(22-43-34)35-25-54-28(2)44-35/h4-10,13,20-27,43H,11-12,14-19H2,1-3H3,(H,42,51)
InChIKeyZBRGGGRMNTYXQS-UHFFFAOYSA-N
MW773.99 g/mol
LogP6.52
Rot. Bonds13

About N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide

N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide (PubChem CID 144520252) has the molecular formula C41H43N9O3S2 and a molecular weight of 773.99 g/mol. Its IUPAC name is N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide
PubChem CID144520252
Molecular FormulaC41H43N9O3S2
Molecular Weight773.99 g/mol
Exact Mass773.29
IUPAC NameN-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide
SMILESCc1nc(-c2c[nH]c(C(=O)N3CCN(CCOc4ccc(C(C)c5nc(-c6cc(C(=O)NCCc7cn8ccccc8n7)n(C)c6)cs5)cc4)CC3)c2)cs1
InChIInChI=1S/C41H43N9O3S2/c1-27(40-46-36(26-55-40)31-21-37(47(3)23-31)39(51)42-12-11-32-24-50-13-5-4-6-38(50)45-32)29-7-9-33(10-8-29)53-19-18-48-14-16-49(17-15-48)41(52)34-20-30(22-43-34)35-25-54-28(2)44-35/h4-10,13,20-27,43H,11-12,14-19H2,1-3H3,(H,42,51)
InChIKeyZBRGGGRMNTYXQS-UHFFFAOYSA-N
XLogP6.52
TPSA125.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.99
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide with MolForge

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Related Compounds

2-(1-((1H-Imidazo[4,5-b]pyridin-2-yl)methyl)piperidin-4-yl)-4-(benzofuran-2-yl)thiazole
CID 162675169
2-[7-[3-(cyclopentanecarbonylamino)propylamino]-2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 76336290
4-(1-benzofuran-2-yl)-2-[1-[(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]piperidin-4-yl]-1,3-thiazole
CID 166634094
US11466034, Example 14
CID 155163529
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-2-carboxamide;N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide;(2S)-N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-(1-imidazo[1,2-a]pyridin-2-ylethenyl)-1-methoxypropan-2-amine;N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethenamine;methane
CID 159638764
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-2-carboxamide;N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]imidazo[1,2-a]pyridine-7-carboxamide;N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-[(2S)-1-methoxypropan-2-yl]imidazo[1,2-a]pyridine-2-carboxamide;N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 162197497
N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)prop-2-enamide
CID 162690136
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 167380299
(4S)-4-cyclohexyl-5-[(2S)-2-[4-[3-[2-[[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]acetyl]amino]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-(methylamino)-5-oxopent-2-enamide
CID 167380329
2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[[4-(1H-imidazol-5-ylmethoxy)phenyl]methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide
CID 25142124
N-[[3-[4-(3-methoxyphenyl)-2-methyl-1,3-thiazole-5-carbonyl]-1,3-thiazolidin-2-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 44610204
N-[[3-[5-(3-methoxyphenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 44610514

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide?
The IUPAC name of N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide (CID 144520252) is N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide?
The canonical SMILES for N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide is Cc1nc(-c2c[nH]c(C(=O)N3CCN(CCOc4ccc(C(C)c5nc(-c6cc(C(=O)NCCc7cn8ccccc8n7)n(C)c6)cs5)cc4)CC3)c2)cs1.
What is the InChIKey of N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide?
The InChIKey is ZBRGGGRMNTYXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N9O3S2/c1-27(40-46-36(26-55-40)31-21-37(47(3)23-31)39(51)42-12-11-32-24-50-13-5-4-6-38(50)45-32)29-7-9-33(10-8-29)53-19-18-48-14-16-49(17-15-48)41(52)34-20-30(22-43-34)35-25-54-28(2)44-35/h4-10,13,20-27,43H,11-12,14-19H2,1-3H3,(H,42,51).
What are the key properties of N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide?
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide has a molecular weight of 773.99 g/mol, XLogP of 6.52, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-methyl-4-[2-[1-[4-[2-[4-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]piperazin-1-yl]ethoxy]phenyl]ethyl]-1,3-thiazol-4-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 144520252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).