N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide

C26H40N6O3S — CID 11409745

IUPACN-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)n1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CCN(C)C2CCN(S(C)(=O)=O)C2)c2ccccc21
InChIInChI=1S/C26H40N6O3S/c1-18(2)32-24-8-6-5-7-23(24)25(28-32)26(33)27-19-15-20-9-10-21(16-19)31(20)14-13-29(3)22-11-12-30(17-22)36(4,34)35/h5-8,18-22H,9-17H2,1-4H3,(H,27,33)/t19?,20-,21+,22?
InChIKeyJRTJIFVEPNBJKP-KJMNDRGOSA-N
MW516.71 g/mol
LogP2.31
Rot. Bonds8

About N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide

N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (PubChem CID 11409745) has the molecular formula C26H40N6O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
PubChem CID11409745
Molecular FormulaC26H40N6O3S
Molecular Weight516.71 g/mol
Exact Mass516.29
IUPAC NameN-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
SMILESCC(C)n1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CCN(C)C2CCN(S(C)(=O)=O)C2)c2ccccc21
InChIInChI=1S/C26H40N6O3S/c1-18(2)32-24-8-6-5-7-23(24)25(28-32)26(33)27-19-15-20-9-10-21(16-19)31(20)14-13-29(3)22-11-12-30(17-22)36(4,34)35/h5-8,18-22H,9-17H2,1-4H3,(H,27,33)/t19?,20-,21+,22?
InChIKeyJRTJIFVEPNBJKP-KJMNDRGOSA-N
XLogP2.31
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The IUPAC name of N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide (CID 11409745) is N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide.
What is the SMILES notation for N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The canonical SMILES for N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is CC(C)n1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CCN(C)C2CCN(S(C)(=O)=O)C2)c2ccccc21.
What is the InChIKey of N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
The InChIKey is JRTJIFVEPNBJKP-KJMNDRGOSA-N. The full InChI is InChI=1S/C26H40N6O3S/c1-18(2)32-24-8-6-5-7-23(24)25(28-32)26(33)27-19-15-20-9-10-21(16-19)31(20)14-13-29(3)22-11-12-30(17-22)36(4,34)35/h5-8,18-22H,9-17H2,1-4H3,(H,27,33)/t19?,20-,21+,22?.
What are the key properties of N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide?
N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide has a molecular weight of 516.71 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-8-[2-[methyl-(1-methylsulfonylpyrrolidin-3-yl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide is sourced from PubChem (CID 11409745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).