3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide

C27H34N5O7P — CID 166627123

IUPAC3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C27H34N5O7P/c1-5-36-40(35,37-6-2)18-32-13-10-25(30-32)29-26(33)20-14-22(38-19(3)4)16-23(15-20)39-21-8-9-24(28-17-21)27(34)31-11-7-12-31/h8-10,13-17,19H,5-7,11-12,18H2,1-4H3,(H,29,30,33)
InChIKeyFPFGEPDLUGAUFH-UHFFFAOYSA-N
MW571.57 g/mol
LogP5.18
Rot. Bonds13

About 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide

3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide (PubChem CID 166627123) has the molecular formula C27H34N5O7P and a molecular weight of 571.57 g/mol. Its IUPAC name is 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide
PubChem CID166627123
Molecular FormulaC27H34N5O7P
Molecular Weight571.57 g/mol
Exact Mass571.22
IUPAC Name3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C27H34N5O7P/c1-5-36-40(35,37-6-2)18-32-13-10-25(30-32)29-26(33)20-14-22(38-19(3)4)16-23(15-20)39-21-8-9-24(28-17-21)27(34)31-11-7-12-31/h8-10,13-17,19H,5-7,11-12,18H2,1-4H3,(H,29,30,33)
InChIKeyFPFGEPDLUGAUFH-UHFFFAOYSA-N
XLogP5.18
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide?
The IUPAC name of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide (CID 166627123) is 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide.
What is the SMILES notation for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide?
The canonical SMILES for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide is CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC.
What is the InChIKey of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide?
The InChIKey is FPFGEPDLUGAUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N5O7P/c1-5-36-40(35,37-6-2)18-32-13-10-25(30-32)29-26(33)20-14-22(38-19(3)4)16-23(15-20)39-21-8-9-24(28-17-21)27(34)31-11-7-12-31/h8-10,13-17,19H,5-7,11-12,18H2,1-4H3,(H,29,30,33).
What are the key properties of 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide?
3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide has a molecular weight of 571.57 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-5-propan-2-yloxybenzamide is sourced from PubChem (CID 166627123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).