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PNGYQFZCBOCIAT-UHFFFAOYSA-N

C24H22F3N5O — CID 66554950

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

IUPACN,2-dimethyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C
InChIInChI=1S/C24H22F3N5O/c1-15-11-17(3-4-19(15)23(33)28-2)21-13-31-22-20(30-10-7-24(25,26)27)12-18(14-32(21)22)16-5-8-29-9-6-16/h3-6,8-9,11-14,30H,7,10H2,1-2H3,(H,28,33)
InChIKeyPNGYQFZCBOCIAT-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.10
Rot. Bonds6

About PNGYQFZCBOCIAT-UHFFFAOYSA-N

PNGYQFZCBOCIAT-UHFFFAOYSA-N (PubChem CID 66554950) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is N,2-dimethyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NamePNGYQFZCBOCIAT-UHFFFAOYSA-N
PubChem CID66554950
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC NameN,2-dimethyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C
InChIInChI=1S/C24H22F3N5O/c1-15-11-17(3-4-19(15)23(33)28-2)21-13-31-22-20(30-10-7-24(25,26)27)12-18(14-32(21)22)16-5-8-29-9-6-16/h3-6,8-9,11-14,30H,7,10H2,1-2H3,(H,28,33)
InChIKeyPNGYQFZCBOCIAT-UHFFFAOYSA-N
XLogP5.10
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of PNGYQFZCBOCIAT-UHFFFAOYSA-N?
The IUPAC name of PNGYQFZCBOCIAT-UHFFFAOYSA-N (CID 66554950) is N,2-dimethyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for PNGYQFZCBOCIAT-UHFFFAOYSA-N?
The canonical SMILES for PNGYQFZCBOCIAT-UHFFFAOYSA-N is CNC(=O)c1ccc(-c2cnc3c(NCCC(F)(F)F)cc(-c4ccncc4)cn23)cc1C.
What is the InChIKey of PNGYQFZCBOCIAT-UHFFFAOYSA-N?
The InChIKey is PNGYQFZCBOCIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-15-11-17(3-4-19(15)23(33)28-2)21-13-31-22-20(30-10-7-24(25,26)27)12-18(14-32(21)22)16-5-8-29-9-6-16/h3-6,8-9,11-14,30H,7,10H2,1-2H3,(H,28,33).
What are the key properties of PNGYQFZCBOCIAT-UHFFFAOYSA-N?
PNGYQFZCBOCIAT-UHFFFAOYSA-N has a molecular weight of 453.47 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for PNGYQFZCBOCIAT-UHFFFAOYSA-N is sourced from PubChem (CID 66554950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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