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UMCHQPZEWMMSRA-UHFFFAOYSA-N

C24H21F3N6O3 — CID 155074349

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N6O3/c1-13-17(19-7-8-21-31-20(30-14(2)34)12-33(21)32-19)10-18(23(29-13)36-3)22(35)28-11-15-5-4-6-16(9-15)24(25,26)27/h4-10,12H,11H2,1-3H3,(H,28,35)(H,30,34)
InChIKeyUMCHQPZEWMMSRA-UHFFFAOYSA-N
MW498.47 g/mol
LogP4.02
Rot. Bonds6

About UMCHQPZEWMMSRA-UHFFFAOYSA-N

UMCHQPZEWMMSRA-UHFFFAOYSA-N (PubChem CID 155074349) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameUMCHQPZEWMMSRA-UHFFFAOYSA-N
PubChem CID155074349
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N6O3/c1-13-17(19-7-8-21-31-20(30-14(2)34)12-33(21)32-19)10-18(23(29-13)36-3)22(35)28-11-15-5-4-6-16(9-15)24(25,26)27/h4-10,12H,11H2,1-3H3,(H,28,35)(H,30,34)
InChIKeyUMCHQPZEWMMSRA-UHFFFAOYSA-N
XLogP4.02
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of UMCHQPZEWMMSRA-UHFFFAOYSA-N?
The IUPAC name of UMCHQPZEWMMSRA-UHFFFAOYSA-N (CID 155074349) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for UMCHQPZEWMMSRA-UHFFFAOYSA-N?
The canonical SMILES for UMCHQPZEWMMSRA-UHFFFAOYSA-N is COc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of UMCHQPZEWMMSRA-UHFFFAOYSA-N?
The InChIKey is UMCHQPZEWMMSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-13-17(19-7-8-21-31-20(30-14(2)34)12-33(21)32-19)10-18(23(29-13)36-3)22(35)28-11-15-5-4-6-16(9-15)24(25,26)27/h4-10,12H,11H2,1-3H3,(H,28,35)(H,30,34).
What are the key properties of UMCHQPZEWMMSRA-UHFFFAOYSA-N?
UMCHQPZEWMMSRA-UHFFFAOYSA-N has a molecular weight of 498.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for UMCHQPZEWMMSRA-UHFFFAOYSA-N is sourced from PubChem (CID 155074349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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