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

C31H35FN8O4 — CID 86344360

IUPAC4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)cn2n1
InChIInChI=1S/C31H35FN8O4/c1-2-44-27-19-23(29(41)38-15-17-43-18-16-38)5-9-26(27)34-30-35-28-10-8-25(21-40(28)36-30)37-11-13-39(14-12-37)31(42)33-20-22-3-6-24(32)7-4-22/h3-10,19,21H,2,11-18,20H2,1H3,(H,33,42)(H,34,36)
InChIKeyWDBKEVXQSUERKB-UHFFFAOYSA-N
MW602.67 g/mol
LogP3.51
Rot. Bonds8

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

4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 86344360) has the molecular formula C31H35FN8O4 and a molecular weight of 602.67 g/mol. Its IUPAC name is 4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID86344360
Molecular FormulaC31H35FN8O4
Molecular Weight602.67 g/mol
Exact Mass602.28
IUPAC Name4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)cn2n1
InChIInChI=1S/C31H35FN8O4/c1-2-44-27-19-23(29(41)38-15-17-43-18-16-38)5-9-26(27)34-30-35-28-10-8-25(21-40(28)36-30)37-11-13-39(14-12-37)31(42)33-20-22-3-6-24(32)7-4-22/h3-10,19,21H,2,11-18,20H2,1H3,(H,33,42)(H,34,36)
InChIKeyWDBKEVXQSUERKB-UHFFFAOYSA-N
XLogP3.51
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.67
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)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-ethoxy-4-(morpholine-4-carbonyl)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-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 86344360) is 4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)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-ethoxy-4-(morpholine-4-carbonyl)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-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CCOc1cc(C(=O)N2CCOCC2)ccc1Nc1nc2ccc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)cn2n1.
What is the InChIKey of 4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is WDBKEVXQSUERKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O4/c1-2-44-27-19-23(29(41)38-15-17-43-18-16-38)5-9-26(27)34-30-35-28-10-8-25(21-40(28)36-30)37-11-13-39(14-12-37)31(42)33-20-22-3-6-24(32)7-4-22/h3-10,19,21H,2,11-18,20H2,1H3,(H,33,42)(H,34,36).
What are the key properties of 4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 602.67 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 86344360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).