3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

C35H35F3N8O2 — CID 138564486

IUPAC3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(CCCO)c3)cccn12
InChIInChI=1S/C35H35F3N8O2/c1-24-5-6-26(34(48)43-28-9-7-27(31(19-28)35(36,37)38)22-44-15-11-39-12-16-44)18-25(24)8-10-30-21-40-33-32(4-2-14-46(30)33)42-29-20-41-45(23-29)13-3-17-47/h2,4-7,9,14,18-21,23,39,42,47H,3,11-13,15-17,22H2,1H3,(H,43,48)
InChIKeyVWSGGWHXOUUKLI-UHFFFAOYSA-N
MW656.71 g/mol
LogP5.04
Rot. Bonds9

About 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 138564486) has the molecular formula C35H35F3N8O2 and a molecular weight of 656.71 g/mol. Its IUPAC name is 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID138564486
Molecular FormulaC35H35F3N8O2
Molecular Weight656.71 g/mol
Exact Mass656.28
IUPAC Name3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(CCCO)c3)cccn12
InChIInChI=1S/C35H35F3N8O2/c1-24-5-6-26(34(48)43-28-9-7-27(31(19-28)35(36,37)38)22-44-15-11-39-12-16-44)18-25(24)8-10-30-21-40-33-32(4-2-14-46(30)33)42-29-20-41-45(23-29)13-3-17-47/h2,4-7,9,14,18-21,23,39,42,47H,3,11-13,15-17,22H2,1H3,(H,43,48)
InChIKeyVWSGGWHXOUUKLI-UHFFFAOYSA-N
XLogP5.04
TPSA111.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (CID 138564486) is 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cnn(CCCO)c3)cccn12.
What is the InChIKey of 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VWSGGWHXOUUKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O2/c1-24-5-6-26(34(48)43-28-9-7-27(31(19-28)35(36,37)38)22-44-15-11-39-12-16-44)18-25(24)8-10-30-21-40-33-32(4-2-14-46(30)33)42-29-20-41-45(23-29)13-3-17-47/h2,4-7,9,14,18-21,23,39,42,47H,3,11-13,15-17,22H2,1H3,(H,43,48).
What are the key properties of 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 656.71 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8-[[1-(3-hydroxypropyl)pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 138564486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).