N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen

C29H37N5O4S — CID 159066439

IUPACN-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(O[C@H]3CCN(Cc4ccccc4)C3)n2)C(C)(C)C1.[H][H]
InChIInChI=1S/C29H35N5O4S.H2/c1-21-17-29(2,3)34(18-21)27-24(11-8-15-30-27)28(35)32-39(36,37)26-13-7-12-25(31-26)38-23-14-16-33(20-23)19-22-9-5-4-6-10-22;/h4-13,15,21,23H,14,16-20H2,1-3H3,(H,32,35);1H/t21?,23-;/m0./s1
InChIKeyJZCOEVBUZJTSIV-RLDJWPNBSA-N
MW551.71 g/mol
LogP4.12
Rot. Bonds8

About N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen

N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen (PubChem CID 159066439) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen
PubChem CID159066439
Molecular FormulaC29H37N5O4S
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC NameN-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(O[C@H]3CCN(Cc4ccccc4)C3)n2)C(C)(C)C1.[H][H]
InChIInChI=1S/C29H35N5O4S.H2/c1-21-17-29(2,3)34(18-21)27-24(11-8-15-30-27)28(35)32-39(36,37)26-13-7-12-25(31-26)38-23-14-16-33(20-23)19-22-9-5-4-6-10-22;/h4-13,15,21,23H,14,16-20H2,1-3H3,(H,32,35);1H/t21?,23-;/m0./s1
InChIKeyJZCOEVBUZJTSIV-RLDJWPNBSA-N
XLogP4.12
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen (CID 159066439) is N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(O[C@H]3CCN(Cc4ccccc4)C3)n2)C(C)(C)C1.[H][H].
What is the InChIKey of N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is JZCOEVBUZJTSIV-RLDJWPNBSA-N. The full InChI is InChI=1S/C29H35N5O4S.H2/c1-21-17-29(2,3)34(18-21)27-24(11-8-15-30-27)28(35)32-39(36,37)26-13-7-12-25(31-26)38-23-14-16-33(20-23)19-22-9-5-4-6-10-22;/h4-13,15,21,23H,14,16-20H2,1-3H3,(H,32,35);1H/t21?,23-;/m0./s1.
What are the key properties of N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen?
N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 551.71 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(3S)-1-benzylpyrrolidin-3-yl]oxy-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 159066439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).