4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide

C30H31F2N3O3 — CID 90973731

IUPAC4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
SMILESC=CC(F)=CC=C(C)c1nn2ccc(-c3cc(C(=O)CC4(C)CC4)c(OC)cc3C)c(F)c2c1C(=O)NC
InChIInChI=1S/C30H31F2N3O3/c1-7-19(31)9-8-17(2)27-25(29(37)33-5)28-26(32)20(10-13-35(28)34-27)21-15-22(24(38-6)14-18(21)3)23(36)16-30(4)11-12-30/h7-10,13-15H,1,11-12,16H2,2-6H3,(H,33,37)
InChIKeySHSNEXIEUNXKFZ-UHFFFAOYSA-N
MW519.59 g/mol
LogP6.63
Rot. Bonds9

About 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide

4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 90973731) has the molecular formula C30H31F2N3O3 and a molecular weight of 519.59 g/mol. Its IUPAC name is 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID90973731
Molecular FormulaC30H31F2N3O3
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
SMILESC=CC(F)=CC=C(C)c1nn2ccc(-c3cc(C(=O)CC4(C)CC4)c(OC)cc3C)c(F)c2c1C(=O)NC
InChIInChI=1S/C30H31F2N3O3/c1-7-19(31)9-8-17(2)27-25(29(37)33-5)28-26(32)20(10-13-35(28)34-27)21-15-22(24(38-6)14-18(21)3)23(36)16-30(4)11-12-30/h7-10,13-15H,1,11-12,16H2,2-6H3,(H,33,37)
InChIKeySHSNEXIEUNXKFZ-UHFFFAOYSA-N
XLogP6.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide (CID 90973731) is 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide is C=CC(F)=CC=C(C)c1nn2ccc(-c3cc(C(=O)CC4(C)CC4)c(OC)cc3C)c(F)c2c1C(=O)NC.
What is the InChIKey of 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is SHSNEXIEUNXKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O3/c1-7-19(31)9-8-17(2)27-25(29(37)33-5)28-26(32)20(10-13-35(28)34-27)21-15-22(24(38-6)14-18(21)3)23(36)16-30(4)11-12-30/h7-10,13-15H,1,11-12,16H2,2-6H3,(H,33,37).
What are the key properties of 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide?
4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 519.59 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(5-fluorohepta-2,4,6-trien-2-yl)-5-[4-methoxy-2-methyl-5-[2-(1-methylcyclopropyl)acetyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 90973731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).