N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide

C38H41F3N8O2 — CID 138556225

IUPACN-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
SMILESCOCCCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Nc5ccc(CN6CCN(C)[C@H](C)C6)c(C(F)(F)F)c5)ccc4C)cnc23)cn1
InChIInChI=1S/C38H41F3N8O2/c1-26-8-9-29(37(50)45-31-12-10-30(34(20-31)38(39,40)41)24-47-17-16-46(3)27(2)23-47)19-28(26)11-13-33-22-42-36-35(7-5-15-49(33)36)44-32-21-43-48(25-32)14-6-18-51-4/h5,7-10,12,15,19-22,25,27,44H,6,14,16-18,23-24H2,1-4H3,(H,45,50)/t27-/m1/s1
InChIKeyDFONYIYJNJCLBR-HHHXNRCGSA-N
MW698.79 g/mol
LogP6.43
Rot. Bonds10

About N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide

N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide (PubChem CID 138556225) has the molecular formula C38H41F3N8O2 and a molecular weight of 698.79 g/mol. Its IUPAC name is N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
PubChem CID138556225
Molecular FormulaC38H41F3N8O2
Molecular Weight698.79 g/mol
Exact Mass698.33
IUPAC NameN-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
SMILESCOCCCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Nc5ccc(CN6CCN(C)[C@H](C)C6)c(C(F)(F)F)c5)ccc4C)cnc23)cn1
InChIInChI=1S/C38H41F3N8O2/c1-26-8-9-29(37(50)45-31-12-10-30(34(20-31)38(39,40)41)24-47-17-16-46(3)27(2)23-47)19-28(26)11-13-33-22-42-36-35(7-5-15-49(33)36)44-32-21-43-48(25-32)14-6-18-51-4/h5,7-10,12,15,19-22,25,27,44H,6,14,16-18,23-24H2,1-4H3,(H,45,50)/t27-/m1/s1
InChIKeyDFONYIYJNJCLBR-HHHXNRCGSA-N
XLogP6.43
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?
The IUPAC name of N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide (CID 138556225) is N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide is COCCCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Nc5ccc(CN6CCN(C)[C@H](C)C6)c(C(F)(F)F)c5)ccc4C)cnc23)cn1.
What is the InChIKey of N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?
The InChIKey is DFONYIYJNJCLBR-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H41F3N8O2/c1-26-8-9-29(37(50)45-31-12-10-30(34(20-31)38(39,40)41)24-47-17-16-46(3)27(2)23-47)19-28(26)11-13-33-22-42-36-35(7-5-15-49(33)36)44-32-21-43-48(25-32)14-6-18-51-4/h5,7-10,12,15,19-22,25,27,44H,6,14,16-18,23-24H2,1-4H3,(H,45,50)/t27-/m1/s1.
What are the key properties of N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide?
N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide has a molecular weight of 698.79 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R)-3,4-dimethylpiperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 138556225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).