N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

C30H30ClF2N3O4 — CID 139478016

IUPACN-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NC(=O)c4ncc(C(C)(F)F)cc4Cl)CC3)CC2=O)c(C)c1
InChIInChI=1S/C30H30ClF2N3O4/c1-5-6-19-11-17(2)24(18(3)12-19)25-22(37)14-30(15-23(25)38)7-9-36(10-8-30)28(40)35-27(39)26-21(31)13-20(16-34-26)29(4,32)33/h11-13,16,25H,7-10,14-15H2,1-4H3,(H,35,39,40)
InChIKeyYSJJIPCOHRMUMN-UHFFFAOYSA-N
MW570.04 g/mol
LogP5.48
Rot. Bonds3

About N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide

N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 139478016) has the molecular formula C30H30ClF2N3O4 and a molecular weight of 570.04 g/mol. Its IUPAC name is N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID139478016
Molecular FormulaC30H30ClF2N3O4
Molecular Weight570.04 g/mol
Exact Mass569.19
IUPAC NameN-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NC(=O)c4ncc(C(C)(F)F)cc4Cl)CC3)CC2=O)c(C)c1
InChIInChI=1S/C30H30ClF2N3O4/c1-5-6-19-11-17(2)24(18(3)12-19)25-22(37)14-30(15-23(25)38)7-9-36(10-8-30)28(40)35-27(39)26-21(31)13-20(16-34-26)29(4,32)33/h11-13,16,25H,7-10,14-15H2,1-4H3,(H,35,39,40)
InChIKeyYSJJIPCOHRMUMN-UHFFFAOYSA-N
XLogP5.48
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.04
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide (CID 139478016) is N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)NC(=O)c4ncc(C(C)(F)F)cc4Cl)CC3)CC2=O)c(C)c1.
What is the InChIKey of N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is YSJJIPCOHRMUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O4/c1-5-6-19-11-17(2)24(18(3)12-19)25-22(37)14-30(15-23(25)38)7-9-36(10-8-30)28(40)35-27(39)26-21(31)13-20(16-34-26)29(4,32)33/h11-13,16,25H,7-10,14-15H2,1-4H3,(H,35,39,40).
What are the key properties of N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide?
N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 570.04 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(1,1-difluoroethyl)pyridine-2-carbonyl]-9-(2,6-dimethyl-4-prop-1-ynylphenyl)-8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 139478016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).