2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

C36H31F2N7O — CID 123177889

IUPAC2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(CF)cccc6CF)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C36H31F2N7O/c1-44-17-14-23-11-12-29(19-27(23)22-44)41-36-39-15-13-30(42-36)34-33(43-31-10-2-3-16-45(31)34)24-6-5-9-28(18-24)40-35(46)32-25(20-37)7-4-8-26(32)21-38/h2-13,15-16,18-19H,14,17,20-22H2,1H3,(H,40,46)(H,39,41,42)
InChIKeyHNBTWOZDKAMEAI-UHFFFAOYSA-N
MW615.69 g/mol
LogP7.38
Rot. Bonds8

About 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide

2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 123177889) has the molecular formula C36H31F2N7O and a molecular weight of 615.69 g/mol. Its IUPAC name is 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
PubChem CID123177889
Molecular FormulaC36H31F2N7O
Molecular Weight615.69 g/mol
Exact Mass615.26
IUPAC Name2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
SMILESCN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(CF)cccc6CF)c5)nc5ccccn45)n3)cc2C1
InChIInChI=1S/C36H31F2N7O/c1-44-17-14-23-11-12-29(19-27(23)22-44)41-36-39-15-13-30(42-36)34-33(43-31-10-2-3-16-45(31)34)24-6-5-9-28(18-24)40-35(46)32-25(20-37)7-4-8-26(32)21-38/h2-13,15-16,18-19H,14,17,20-22H2,1H3,(H,40,46)(H,39,41,42)
InChIKeyHNBTWOZDKAMEAI-UHFFFAOYSA-N
XLogP7.38
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.69
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The IUPAC name of 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide (CID 123177889) is 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The canonical SMILES for 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6c(CF)cccc6CF)c5)nc5ccccn45)n3)cc2C1.
What is the InChIKey of 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
The InChIKey is HNBTWOZDKAMEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N7O/c1-44-17-14-23-11-12-29(19-27(23)22-44)41-36-39-15-13-30(42-36)34-33(43-31-10-2-3-16-45(31)34)24-6-5-9-28(18-24)40-35(46)32-25(20-37)7-4-8-26(32)21-38/h2-13,15-16,18-19H,14,17,20-22H2,1H3,(H,40,46)(H,39,41,42).
What are the key properties of 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide?
2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 615.69 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(fluoromethyl)-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 123177889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).