N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide

C34H30F4N8O2 — CID 166513491

IUPACN-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(NC(=O)c2ccccc2)c(F)c(C#Cc2cnc3c(Nc4cnn(C)c4)cccn23)c(CN2CCN(C)C(=O)C2)c1C(F)(F)F
InChIInChI=1S/C34H30F4N8O2/c1-21-29(34(36,37)38)26(19-45-15-14-43(2)28(47)20-45)25(30(35)31(21)42-33(48)22-8-5-4-6-9-22)12-11-24-17-39-32-27(10-7-13-46(24)32)41-23-16-40-44(3)18-23/h4-10,13,16-18,41H,14-15,19-20H2,1-3H3,(H,42,48)
InChIKeyQWXDBNLOPFNVJD-UHFFFAOYSA-N
MW658.66 g/mol
LogP5.20
Rot. Bonds6

About N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide

N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 166513491) has the molecular formula C34H30F4N8O2 and a molecular weight of 658.66 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID166513491
Molecular FormulaC34H30F4N8O2
Molecular Weight658.66 g/mol
Exact Mass658.24
IUPAC NameN-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(NC(=O)c2ccccc2)c(F)c(C#Cc2cnc3c(Nc4cnn(C)c4)cccn23)c(CN2CCN(C)C(=O)C2)c1C(F)(F)F
InChIInChI=1S/C34H30F4N8O2/c1-21-29(34(36,37)38)26(19-45-15-14-43(2)28(47)20-45)25(30(35)31(21)42-33(48)22-8-5-4-6-9-22)12-11-24-17-39-32-27(10-7-13-46(24)32)41-23-16-40-44(3)18-23/h4-10,13,16-18,41H,14-15,19-20H2,1-3H3,(H,42,48)
InChIKeyQWXDBNLOPFNVJD-UHFFFAOYSA-N
XLogP5.20
TPSA99.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide (CID 166513491) is N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1c(NC(=O)c2ccccc2)c(F)c(C#Cc2cnc3c(Nc4cnn(C)c4)cccn23)c(CN2CCN(C)C(=O)C2)c1C(F)(F)F.
What is the InChIKey of N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QWXDBNLOPFNVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4N8O2/c1-21-29(34(36,37)38)26(19-45-15-14-43(2)28(47)20-45)25(30(35)31(21)42-33(48)22-8-5-4-6-9-22)12-11-24-17-39-32-27(10-7-13-46(24)32)41-23-16-40-44(3)18-23/h4-10,13,16-18,41H,14-15,19-20H2,1-3H3,(H,42,48).
What are the key properties of N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide?
N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 658.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 166513491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).