4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C33H39FN8O3 — CID 86344536

IUPAC4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC2CC2)c1
InChIInChI=1S/C33H39FN8O3/c1-3-39(4-2)31(43)25-9-13-28(29(19-25)45-22-24-5-6-24)36-32-37-30-14-12-27(21-42(30)38-32)40-15-17-41(18-16-40)33(44)35-20-23-7-10-26(34)11-8-23/h7-14,19,21,24H,3-6,15-18,20,22H2,1-2H3,(H,35,44)(H,36,38)
InChIKeyQTMBEEMGPBMPKI-UHFFFAOYSA-N
MW614.73 g/mol
LogP4.91
Rot. Bonds11

About 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 86344536) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID86344536
Molecular FormulaC33H39FN8O3
Molecular Weight614.73 g/mol
Exact Mass614.31
IUPAC Name4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC2CC2)c1
InChIInChI=1S/C33H39FN8O3/c1-3-39(4-2)31(43)25-9-13-28(29(19-25)45-22-24-5-6-24)36-32-37-30-14-12-27(21-42(30)38-32)40-15-17-41(18-16-40)33(44)35-20-23-7-10-26(34)11-8-23/h7-14,19,21,24H,3-6,15-18,20,22H2,1-2H3,(H,35,44)(H,36,38)
InChIKeyQTMBEEMGPBMPKI-UHFFFAOYSA-N
XLogP4.91
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 86344536) is 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CCN(CC)C(=O)c1ccc(Nc2nc3ccc(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)cn3n2)c(OCC2CC2)c1.
What is the InChIKey of 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is QTMBEEMGPBMPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-3-39(4-2)31(43)25-9-13-28(29(19-25)45-22-24-5-6-24)36-32-37-30-14-12-27(21-42(30)38-32)40-15-17-41(18-16-40)33(44)35-20-23-7-10-26(34)11-8-23/h7-14,19,21,24H,3-6,15-18,20,22H2,1-2H3,(H,35,44)(H,36,38).
What are the key properties of 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 614.73 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(cyclopropylmethoxy)-4-(diethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 86344536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).