4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

C35H38FN7O2 — CID 54771485

IUPAC4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C35H38FN7O2/c1-35(2,3)42-19-17-41(18-20-42)29-14-15-30(31(21-29)45-4)38-34-39-32-16-11-27(23-43(32)40-34)25-7-9-26(10-8-25)33(44)37-22-24-5-12-28(36)13-6-24/h5-16,21,23H,17-20,22H2,1-4H3,(H,37,44)(H,38,40)
InChIKeyRBKZWTLKMAODRE-UHFFFAOYSA-N
MW607.73 g/mol
LogP6.14
Rot. Bonds8

About 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54771485) has the molecular formula C35H38FN7O2 and a molecular weight of 607.73 g/mol. Its IUPAC name is 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54771485
Molecular FormulaC35H38FN7O2
Molecular Weight607.73 g/mol
Exact Mass607.31
IUPAC Name4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCOc1cc(N2CCN(C(C)(C)C)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C35H38FN7O2/c1-35(2,3)42-19-17-41(18-20-42)29-14-15-30(31(21-29)45-4)38-34-39-32-16-11-27(23-43(32)40-34)25-7-9-26(10-8-25)33(44)37-22-24-5-12-28(36)13-6-24/h5-16,21,23H,17-20,22H2,1-4H3,(H,37,44)(H,38,40)
InChIKeyRBKZWTLKMAODRE-UHFFFAOYSA-N
XLogP6.14
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 54771485) is 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is COc1cc(N2CCN(C(C)(C)C)CC2)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is RBKZWTLKMAODRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O2/c1-35(2,3)42-19-17-41(18-20-42)29-14-15-30(31(21-29)45-4)38-34-39-32-16-11-27(23-43(32)40-34)25-7-9-26(10-8-25)33(44)37-22-24-5-12-28(36)13-6-24/h5-16,21,23H,17-20,22H2,1-4H3,(H,37,44)(H,38,40).
What are the key properties of 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 607.73 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 54771485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).