4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

C36H36F3N9O — CID 138556215

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cc4n(n3)CCNC4)cccn12
InChIInChI=1S/C36H36F3N9O/c1-24-5-6-26(35(49)42-28-9-7-27(31(19-28)36(37,38)39)23-46-16-14-45(2)15-17-46)18-25(24)8-10-29-22-41-34-32(4-3-12-47(29)34)43-33-20-30-21-40-11-13-48(30)44-33/h3-7,9,12,18-20,22,40H,11,13-17,21,23H2,1-2H3,(H,42,49)(H,43,44)
InChIKeyONVNXVQKIPOSBC-UHFFFAOYSA-N
MW667.74 g/mol
LogP5.10
Rot. Bonds6

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (PubChem CID 138556215) has the molecular formula C36H36F3N9O and a molecular weight of 667.74 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
PubChem CID138556215
Molecular FormulaC36H36F3N9O
Molecular Weight667.74 g/mol
Exact Mass667.30
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cc4n(n3)CCNC4)cccn12
InChIInChI=1S/C36H36F3N9O/c1-24-5-6-26(35(49)42-28-9-7-27(31(19-28)36(37,38)39)23-46-16-14-45(2)15-17-46)18-25(24)8-10-29-22-41-34-32(4-3-12-47(29)34)43-33-20-30-21-40-11-13-48(30)44-33/h3-7,9,12,18-20,22,40H,11,13-17,21,23H2,1-2H3,(H,42,49)(H,43,44)
InChIKeyONVNXVQKIPOSBC-UHFFFAOYSA-N
XLogP5.10
TPSA94.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 55.10
H-Bond Donors ≤ 53
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 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide (CID 138556215) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(Nc3cc4n(n3)CCNC4)cccn12.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
The InChIKey is ONVNXVQKIPOSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N9O/c1-24-5-6-26(35(49)42-28-9-7-27(31(19-28)36(37,38)39)23-46-16-14-45(2)15-17-46)18-25(24)8-10-29-22-41-34-32(4-3-12-47(29)34)43-33-20-30-21-40-11-13-48(30)44-33/h3-7,9,12,18-20,22,40H,11,13-17,21,23H2,1-2H3,(H,42,49)(H,43,44).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide has a molecular weight of 667.74 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide is sourced from PubChem (CID 138556215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).