N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

C29H41N5O3S — CID 122443244

IUPACN-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)c([C@@H]1CCN(C(=O)[C@H](C)C3CCCC3)C[C@@H]1C)cn2C
InChIInChI=1S/C29H41N5O3S/c1-18-16-34(29(35)19(2)22-9-7-8-10-22)14-13-24(18)26-17-32(5)27-12-11-23(15-25(26)27)31-38(36,37)28-20(3)30-33(6)21(28)4/h11-12,15,17-19,22,24,31H,7-10,13-14,16H2,1-6H3/t18-,19+,24+/m0/s1
InChIKeyATVPPPZPBOVXPJ-XLNZFTOWSA-N
MW539.75 g/mol
LogP5.11
Rot. Bonds6

About N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 122443244) has the molecular formula C29H41N5O3S and a molecular weight of 539.75 g/mol. Its IUPAC name is N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID122443244
Molecular FormulaC29H41N5O3S
Molecular Weight539.75 g/mol
Exact Mass539.29
IUPAC NameN-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)c([C@@H]1CCN(C(=O)[C@H](C)C3CCCC3)C[C@@H]1C)cn2C
InChIInChI=1S/C29H41N5O3S/c1-18-16-34(29(35)19(2)22-9-7-8-10-22)14-13-24(18)26-17-32(5)27-12-11-23(15-25(26)27)31-38(36,37)28-20(3)30-33(6)21(28)4/h11-12,15,17-19,22,24,31H,7-10,13-14,16H2,1-6H3/t18-,19+,24+/m0/s1
InChIKeyATVPPPZPBOVXPJ-XLNZFTOWSA-N
XLogP5.11
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 122443244) is N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2c(c1)c([C@@H]1CCN(C(=O)[C@H](C)C3CCCC3)C[C@@H]1C)cn2C.
What is the InChIKey of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is ATVPPPZPBOVXPJ-XLNZFTOWSA-N. The full InChI is InChI=1S/C29H41N5O3S/c1-18-16-34(29(35)19(2)22-9-7-8-10-22)14-13-24(18)26-17-32(5)27-12-11-23(15-25(26)27)31-38(36,37)28-20(3)30-33(6)21(28)4/h11-12,15,17-19,22,24,31H,7-10,13-14,16H2,1-6H3/t18-,19+,24+/m0/s1.
What are the key properties of N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 539.75 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4R)-1-[(2R)-2-cyclopentylpropanoyl]-3-methylpiperidin-4-yl]-1-methylindol-5-yl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 122443244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).