4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide

C44H47F4N9O5 — CID 154965003

IUPAC4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(CCNC(=O)c4cc(F)c(-c5nc6cc(C)ccn6c5CN5CCN(C(O)OC)CC5)c(F)c4)ccn3c2CN2CCOCC2)c(F)c1
InChIInChI=1S/C44H47F4N9O5/c1-26-5-8-56-34(24-53-10-12-55(13-11-53)44(60)61-3)40(51-36(56)18-26)39-32(47)22-29(23-33(39)48)43(59)50-7-4-27-6-9-57-35(25-54-14-16-62-17-15-54)41(52-37(57)19-27)38-30(45)20-28(21-31(38)46)42(58)49-2/h5-6,8-9,18-23,44,60H,4,7,10-17,24-25H2,1-3H3,(H,49,58)(H,50,59)
InChIKeyUZMUPNVYJFMTQB-UHFFFAOYSA-N
MW857.91 g/mol
LogP4.39
Rot. Bonds13

About 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide

4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide (PubChem CID 154965003) has the molecular formula C44H47F4N9O5 and a molecular weight of 857.91 g/mol. Its IUPAC name is 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide
PubChem CID154965003
Molecular FormulaC44H47F4N9O5
Molecular Weight857.91 g/mol
Exact Mass857.36
IUPAC Name4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(-c2nc3cc(CCNC(=O)c4cc(F)c(-c5nc6cc(C)ccn6c5CN5CCN(C(O)OC)CC5)c(F)c4)ccn3c2CN2CCOCC2)c(F)c1
InChIInChI=1S/C44H47F4N9O5/c1-26-5-8-56-34(24-53-10-12-55(13-11-53)44(60)61-3)40(51-36(56)18-26)39-32(47)22-29(23-33(39)48)43(59)50-7-4-27-6-9-57-35(25-54-14-16-62-17-15-54)41(52-37(57)19-27)38-30(45)20-28(21-31(38)46)42(58)49-2/h5-6,8-9,18-23,44,60H,4,7,10-17,24-25H2,1-3H3,(H,49,58)(H,50,59)
InChIKeyUZMUPNVYJFMTQB-UHFFFAOYSA-N
XLogP4.39
TPSA141.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.91
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide?
The IUPAC name of 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide (CID 154965003) is 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide.
What is the SMILES notation for 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide?
The canonical SMILES for 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide is CNC(=O)c1cc(F)c(-c2nc3cc(CCNC(=O)c4cc(F)c(-c5nc6cc(C)ccn6c5CN5CCN(C(O)OC)CC5)c(F)c4)ccn3c2CN2CCOCC2)c(F)c1.
What is the InChIKey of 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide?
The InChIKey is UZMUPNVYJFMTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F4N9O5/c1-26-5-8-56-34(24-53-10-12-55(13-11-53)44(60)61-3)40(51-36(56)18-26)39-32(47)22-29(23-33(39)48)43(59)50-7-4-27-6-9-57-35(25-54-14-16-62-17-15-54)41(52-37(57)19-27)38-30(45)20-28(21-31(38)46)42(58)49-2/h5-6,8-9,18-23,44,60H,4,7,10-17,24-25H2,1-3H3,(H,49,58)(H,50,59).
What are the key properties of 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide?
4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide has a molecular weight of 857.91 g/mol, XLogP of 4.39, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[[3,5-difluoro-4-[3-[[4-[hydroxy(methoxy)methyl]piperazin-1-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]benzoyl]amino]ethyl]-3-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 154965003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).