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

C32H39FN8O3 — CID 86344361

IUPAC4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCCOc1cc(C(=O)N(CC)CC)ccc1Nc1nc2ccc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)cn2n1
InChIInChI=1S/C32H39FN8O3/c1-4-19-44-28-20-24(30(42)38(5-2)6-3)9-13-27(28)35-31-36-29-14-12-26(22-41(29)37-31)39-15-17-40(18-16-39)32(43)34-21-23-7-10-25(33)11-8-23/h7-14,20,22H,4-6,15-19,21H2,1-3H3,(H,34,43)(H,35,37)
InChIKeySPCRXJVYFGNJDB-UHFFFAOYSA-N
MW602.72 g/mol
LogP4.91
Rot. Bonds11

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

4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 86344361) has the molecular formula C32H39FN8O3 and a molecular weight of 602.72 g/mol. Its IUPAC name is 4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID86344361
Molecular FormulaC32H39FN8O3
Molecular Weight602.72 g/mol
Exact Mass602.31
IUPAC Name4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCCOc1cc(C(=O)N(CC)CC)ccc1Nc1nc2ccc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)cn2n1
InChIInChI=1S/C32H39FN8O3/c1-4-19-44-28-20-24(30(42)38(5-2)6-3)9-13-27(28)35-31-36-29-14-12-26(22-41(29)37-31)39-15-17-40(18-16-39)32(43)34-21-23-7-10-25(33)11-8-23/h7-14,20,22H,4-6,15-19,21H2,1-3H3,(H,34,43)(H,35,37)
InChIKeySPCRXJVYFGNJDB-UHFFFAOYSA-N
XLogP4.91
TPSA107.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[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-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 86344361) is 4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[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-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CCCOc1cc(C(=O)N(CC)CC)ccc1Nc1nc2ccc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)cn2n1.
What is the InChIKey of 4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is SPCRXJVYFGNJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8O3/c1-4-19-44-28-20-24(30(42)38(5-2)6-3)9-13-27(28)35-31-36-29-14-12-26(22-41(29)37-31)39-15-17-40(18-16-39)32(43)34-21-23-7-10-25(33)11-8-23/h7-14,20,22H,4-6,15-19,21H2,1-3H3,(H,34,43)(H,35,37).
What are the key properties of 4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[2-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 602.72 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-[4-(diethylcarbamoyl)-2-propoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 86344361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).