tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate

C37H43F3N8O5 — CID 152604512

IUPACtert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate
SMILESCC(=O)c1nn(CC(=O)N2C[C@@H](C(C)(C)NC(=O)OC(C)(C)C)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H43F3N8O5/c1-19-10-11-28(37(38,39)40)43-32(19)44-33(51)27-14-25(36(8,9)45-34(52)53-35(5,6)7)17-47(27)29(50)18-48-31-20(2)12-23(24-15-41-22(4)42-16-24)13-26(31)30(46-48)21(3)49/h10-13,15-16,25,27H,14,17-18H2,1-9H3,(H,45,52)(H,43,44,51)/t25-,27-/m0/s1
InChIKeyYYFNIWKTUIYSHO-BDYUSTAISA-N
MW736.80 g/mol
LogP6.19
Rot. Bonds8

About tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate

tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate (PubChem CID 152604512) has the molecular formula C37H43F3N8O5 and a molecular weight of 736.80 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate
PubChem CID152604512
Molecular FormulaC37H43F3N8O5
Molecular Weight736.80 g/mol
Exact Mass736.33
IUPAC Nametert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate
SMILESCC(=O)c1nn(CC(=O)N2C[C@@H](C(C)(C)NC(=O)OC(C)(C)C)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C37H43F3N8O5/c1-19-10-11-28(37(38,39)40)43-32(19)44-33(51)27-14-25(36(8,9)45-34(52)53-35(5,6)7)17-47(27)29(50)18-48-31-20(2)12-23(24-15-41-22(4)42-16-24)13-26(31)30(46-48)21(3)49/h10-13,15-16,25,27H,14,17-18H2,1-9H3,(H,45,52)(H,43,44,51)/t25-,27-/m0/s1
InChIKeyYYFNIWKTUIYSHO-BDYUSTAISA-N
XLogP6.19
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

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1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-(1-pyridin-2-ylethyl)indole-3-carboxamide
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CID 169551968
1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-pyridin-2-ylethyl]indole-3-carboxamide
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5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1H-indazole-3-carboxamide
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US9873709, Example 2-92
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US9873709, Example 2-143
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate (CID 152604512) is tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate is CC(=O)c1nn(CC(=O)N2C[C@@H](C(C)(C)NC(=O)OC(C)(C)C)C[C@H]2C(=O)Nc2nc(C(F)(F)F)ccc2C)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate?
The InChIKey is YYFNIWKTUIYSHO-BDYUSTAISA-N. The full InChI is InChI=1S/C37H43F3N8O5/c1-19-10-11-28(37(38,39)40)43-32(19)44-33(51)27-14-25(36(8,9)45-34(52)53-35(5,6)7)17-47(27)29(50)18-48-31-20(2)12-23(24-15-41-22(4)42-16-24)13-26(31)30(46-48)21(3)49/h10-13,15-16,25,27H,14,17-18H2,1-9H3,(H,45,52)(H,43,44,51)/t25-,27-/m0/s1.
What are the key properties of tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate?
tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate has a molecular weight of 736.80 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3S,5S)-1-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 152604512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).