[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate

C39H41F3N8O6 — CID 156579576

IUPAC[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate
SMILESC=CCCCNC(=O)Oc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c12
InChIInChI=1S/C39H41F3N8O6/c1-6-8-9-12-43-37(54)56-29-15-25(26-18-44-24(5)45-19-26)14-27-33(23(4)51)48-49(34(27)29)20-32(52)50-28(16-38(17-31(38)50)21-55-13-7-2)36(53)47-35-22(3)10-11-30(46-35)39(40,41)42/h6-7,10-11,14-15,18-19,28,31H,1-2,8-9,12-13,16-17,20-21H2,3-5H3,(H,43,54)(H,46,47,53)/t28-,31+,38-/m0/s1
InChIKeyKBEOAQLGERUFOS-ZJGNUBHGSA-N
MW774.80 g/mol
LogP5.98
Rot. Bonds15

About [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate

[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate (PubChem CID 156579576) has the molecular formula C39H41F3N8O6 and a molecular weight of 774.80 g/mol. Its IUPAC name is [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate.

Molecular Properties

Compound Name[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate
PubChem CID156579576
Molecular FormulaC39H41F3N8O6
Molecular Weight774.80 g/mol
Exact Mass774.31
IUPAC Name[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate
SMILESC=CCCCNC(=O)Oc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c12
InChIInChI=1S/C39H41F3N8O6/c1-6-8-9-12-43-37(54)56-29-15-25(26-18-44-24(5)45-19-26)14-27-33(23(4)51)48-49(34(27)29)20-32(52)50-28(16-38(17-31(38)50)21-55-13-7-2)36(53)47-35-22(3)10-11-30(46-35)39(40,41)42/h6-7,10-11,14-15,18-19,28,31H,1-2,8-9,12-13,16-17,20-21H2,3-5H3,(H,43,54)(H,46,47,53)/t28-,31+,38-/m0/s1
InChIKeyKBEOAQLGERUFOS-ZJGNUBHGSA-N
XLogP5.98
TPSA170.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.80
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate?
The IUPAC name of [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate (CID 156579576) is [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate.
What is the SMILES notation for [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate?
The canonical SMILES for [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate is C=CCCCNC(=O)Oc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@H](C(=O)Nc4nc(C(F)(F)F)ccc4C)C[C@@]4(COCC=C)C[C@@H]34)c12.
What is the InChIKey of [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate?
The InChIKey is KBEOAQLGERUFOS-ZJGNUBHGSA-N. The full InChI is InChI=1S/C39H41F3N8O6/c1-6-8-9-12-43-37(54)56-29-15-25(26-18-44-24(5)45-19-26)14-27-33(23(4)51)48-49(34(27)29)20-32(52)50-28(16-38(17-31(38)50)21-55-13-7-2)36(53)47-35-22(3)10-11-30(46-35)39(40,41)42/h6-7,10-11,14-15,18-19,28,31H,1-2,8-9,12-13,16-17,20-21H2,3-5H3,(H,43,54)(H,46,47,53)/t28-,31+,38-/m0/s1.
What are the key properties of [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate?
[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate has a molecular weight of 774.80 g/mol, XLogP of 5.98, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl] N-pent-4-enylcarbamate is sourced from PubChem (CID 156579576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).