2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane

C42H72F2N6O4 — CID 178058090

IUPAC2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane
SMILESCC(=O)OC(C)(C)C.CC/C(C)=C(/C=N/C)c1cc(C(C)(F)F)nn1CC(C)(C)NC(=O)C(CC1=CN(C)CC=C1)NC(C)=O.CCCCCC(C)CC
InChIInChI=1S/C27H40F2N6O2.C9H20.C6H12O2/c1-9-18(2)21(15-30-7)23-14-24(27(6,28)29)33-35(23)17-26(4,5)32-25(37)22(31-19(3)36)13-20-11-10-12-34(8)16-20;1-4-6-7-8-9(3)5-2;1-5(7)8-6(2,3)4/h10-11,14-16,22H,9,12-13,17H2,1-8H3,(H,31,36)(H,32,37);9H,4-8H2,1-3H3;1-4H3/b21-18-,30-15+;;
InChIKeyDACZIZOENJPDSI-OTNSWWFZSA-N
MW763.07 g/mol
LogP9.01
Rot. Bonds16

About 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane

2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane (PubChem CID 178058090) has the molecular formula C42H72F2N6O4 and a molecular weight of 763.07 g/mol. Its IUPAC name is 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane.

Molecular Properties

Compound Name2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane
PubChem CID178058090
Molecular FormulaC42H72F2N6O4
Molecular Weight763.07 g/mol
Exact Mass762.56
IUPAC Name2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane
SMILESCC(=O)OC(C)(C)C.CC/C(C)=C(/C=N/C)c1cc(C(C)(F)F)nn1CC(C)(C)NC(=O)C(CC1=CN(C)CC=C1)NC(C)=O.CCCCCC(C)CC
InChIInChI=1S/C27H40F2N6O2.C9H20.C6H12O2/c1-9-18(2)21(15-30-7)23-14-24(27(6,28)29)33-35(23)17-26(4,5)32-25(37)22(31-19(3)36)13-20-11-10-12-34(8)16-20;1-4-6-7-8-9(3)5-2;1-5(7)8-6(2,3)4/h10-11,14-16,22H,9,12-13,17H2,1-8H3,(H,31,36)(H,32,37);9H,4-8H2,1-3H3;1-4H3/b21-18-,30-15+;;
InChIKeyDACZIZOENJPDSI-OTNSWWFZSA-N
XLogP9.01
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.07
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane?
The IUPAC name of 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane (CID 178058090) is 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane.
What is the SMILES notation for 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane?
The canonical SMILES for 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane is CC(=O)OC(C)(C)C.CC/C(C)=C(/C=N/C)c1cc(C(C)(F)F)nn1CC(C)(C)NC(=O)C(CC1=CN(C)CC=C1)NC(C)=O.CCCCCC(C)CC.
What is the InChIKey of 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane?
The InChIKey is DACZIZOENJPDSI-OTNSWWFZSA-N. The full InChI is InChI=1S/C27H40F2N6O2.C9H20.C6H12O2/c1-9-18(2)21(15-30-7)23-14-24(27(6,28)29)33-35(23)17-26(4,5)32-25(37)22(31-19(3)36)13-20-11-10-12-34(8)16-20;1-4-6-7-8-9(3)5-2;1-5(7)8-6(2,3)4/h10-11,14-16,22H,9,12-13,17H2,1-8H3,(H,31,36)(H,32,37);9H,4-8H2,1-3H3;1-4H3/b21-18-,30-15+;;.
What are the key properties of 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane?
2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane has a molecular weight of 763.07 g/mol, XLogP of 9.01, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-[3-(1,1-difluoroethyl)-5-[(E)-3-methyl-1-methyliminopent-2-en-2-yl]pyrazol-1-yl]-2-methylpropan-2-yl]-3-(1-methyl-2H-pyridin-5-yl)propanamide;tert-butyl acetate;3-methyloctane is sourced from PubChem (CID 178058090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).