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

C33H32FN7O3 — CID 54768801

IUPACN-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C(=O)N2CCNCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H32FN7O3/c1-2-44-29-20-24(32(43)40-17-15-35-16-18-40)7-13-28(29)37-33-38-30-14-8-25(21-41(30)39-33)23-5-11-27(12-6-23)36-31(42)19-22-3-9-26(34)10-4-22/h3-14,20-21,35H,2,15-19H2,1H3,(H,36,42)(H,37,39)
InChIKeyQYCVPEFIOKTSQX-UHFFFAOYSA-N
MW593.66 g/mol
LogP4.90
Rot. Bonds9

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

N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 54768801) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID54768801
Molecular FormulaC33H32FN7O3
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC NameN-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C(=O)N2CCNCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H32FN7O3/c1-2-44-29-20-24(32(43)40-17-15-35-16-18-40)7-13-28(29)37-33-38-30-14-8-25(21-41(30)39-33)23-5-11-27(12-6-23)36-31(42)19-22-3-9-26(34)10-4-22/h3-14,20-21,35H,2,15-19H2,1H3,(H,36,42)(H,37,39)
InChIKeyQYCVPEFIOKTSQX-UHFFFAOYSA-N
XLogP4.90
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (CID 54768801) is N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is CCOc1cc(C(=O)N2CCNCC2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is QYCVPEFIOKTSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-2-44-29-20-24(32(43)40-17-15-35-16-18-40)7-13-28(29)37-33-38-30-14-8-25(21-41(30)39-33)23-5-11-27(12-6-23)36-31(42)19-22-3-9-26(34)10-4-22/h3-14,20-21,35H,2,15-19H2,1H3,(H,36,42)(H,37,39).
What are the key properties of N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 593.66 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-ethoxy-4-(piperazine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 54768801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).