2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

C33H32FN7O3 — CID 54772173

IUPAC2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H32FN7O3/c1-39-15-17-40(18-16-39)32(43)24-7-13-28(29(20-24)44-2)36-33-37-30-14-8-25(21-41(30)38-33)23-5-11-27(12-6-23)35-31(42)19-22-3-9-26(34)10-4-22/h3-14,20-21H,15-19H2,1-2H3,(H,35,42)(H,36,38)
InChIKeyDEGKLXVFWNJOJH-UHFFFAOYSA-N
MW593.66 g/mol
LogP4.86
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (PubChem CID 54772173) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
PubChem CID54772173
Molecular FormulaC33H32FN7O3
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC Name2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCOc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H32FN7O3/c1-39-15-17-40(18-16-39)32(43)24-7-13-28(29(20-24)44-2)36-33-37-30-14-8-25(21-41(30)38-33)23-5-11-27(12-6-23)35-31(42)19-22-3-9-26(34)10-4-22/h3-14,20-21H,15-19H2,1-2H3,(H,35,42)(H,36,38)
InChIKeyDEGKLXVFWNJOJH-UHFFFAOYSA-N
XLogP4.86
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide with MolForge

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Related Compounds

Nms-P715
CID 44556162
1H-Indole-2-carboxamide, N-(4-(1-(trans-4-(4-acetyl-1-piperazinyl)cyclohexyl)-4-amino-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-
CID 9549184
Pyrazolo[3,4-d]pyrimidine 5
CID 6539956
Pyrazolo[3,4-d]pyrimidine 11
CID 6539962
Pyrazolo[3,4-d]pyrimidine 12
CID 6539963
Pyrazolo[3,4-d]pyrimidine 13
CID 6539964
A-420983
CID 9549183
N-(4-{4-Amino-1-[1-(Tetrahydro-2h-Pyran-4-Yl)piperidin-4-Yl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-2-Methoxyphenyl)-1-Methyl-1h-Indole-2-Carboxamide
CID 9549185
Plk1/brd4-IN-1
CID 156775102
US9555022, Example 02.09
CID 54768802
US9555022, Example 02.11
CID 54769271
US9555022, Example 02.17
CID 54769502

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 54772173) is 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is COc1cc(C(=O)N2CCN(C)CC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The InChIKey is DEGKLXVFWNJOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-39-15-17-40(18-16-39)32(43)24-7-13-28(29(20-24)44-2)36-33-37-30-14-8-25(21-41(30)38-33)23-5-11-27(12-6-23)35-31(42)19-22-3-9-26(34)10-4-22/h3-14,20-21H,15-19H2,1-2H3,(H,35,42)(H,36,38).
What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide has a molecular weight of 593.66 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is sourced from PubChem (CID 54772173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).