4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide

C29H28F6N6O3 — CID 143819875

IUPAC4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide
SMILESCNCCCNC(=O)Nc1cc(-c2cccc(NC(=O)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2C)cn2ccnc12
InChIInChI=1S/C29H28F6N6O3/c1-17-21(19-15-23(24-37-13-14-41(24)16-19)40-26(43)38-12-4-11-36-2)5-3-6-22(17)39-25(42)18-7-9-20(10-8-18)27(44,28(30,31)32)29(33,34)35/h3,5-10,13-16,36,44H,4,11-12H2,1-2H3,(H,39,42)(H2,38,40,43)
InChIKeyHXXMBVRDRQOHHE-UHFFFAOYSA-N
MW622.57 g/mol
LogP5.61
Rot. Bonds9

About 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide

4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide (PubChem CID 143819875) has the molecular formula C29H28F6N6O3 and a molecular weight of 622.57 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide
PubChem CID143819875
Molecular FormulaC29H28F6N6O3
Molecular Weight622.57 g/mol
Exact Mass622.21
IUPAC Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide
SMILESCNCCCNC(=O)Nc1cc(-c2cccc(NC(=O)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2C)cn2ccnc12
InChIInChI=1S/C29H28F6N6O3/c1-17-21(19-15-23(24-37-13-14-41(24)16-19)40-26(43)38-12-4-11-36-2)5-3-6-22(17)39-25(42)18-7-9-20(10-8-18)27(44,28(30,31)32)29(33,34)35/h3,5-10,13-16,36,44H,4,11-12H2,1-2H3,(H,39,42)(H2,38,40,43)
InChIKeyHXXMBVRDRQOHHE-UHFFFAOYSA-N
XLogP5.61
TPSA119.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.57
LogP ≤ 55.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide with MolForge

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Related Compounds

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CID 70826263
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CID 24900826
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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide (CID 143819875) is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide is CNCCCNC(=O)Nc1cc(-c2cccc(NC(=O)c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2C)cn2ccnc12.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide?
The InChIKey is HXXMBVRDRQOHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N6O3/c1-17-21(19-15-23(24-37-13-14-41(24)16-19)40-26(43)38-12-4-11-36-2)5-3-6-22(17)39-25(42)18-7-9-20(10-8-18)27(44,28(30,31)32)29(33,34)35/h3,5-10,13-16,36,44H,4,11-12H2,1-2H3,(H,39,42)(H2,38,40,43).
What are the key properties of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide?
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide has a molecular weight of 622.57 g/mol, XLogP of 5.61, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-[2-methyl-3-[8-[3-(methylamino)propylcarbamoylamino]imidazo[1,2-a]pyridin-6-yl]phenyl]benzamide is sourced from PubChem (CID 143819875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).