6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide

C33H50FN5O4S — CID 175553706

IUPAC6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCOC(C)(C)C2(C)C)CN1
InChIInChI=1S/C33H50FN5O4S/c1-30(2,3)25-16-14-22(28(34)37-25)29(40)39-44(41,42)27-12-10-11-26(38-27)36-24(15-13-21-19-31(4,5)35-20-21)23-17-18-43-33(8,9)32(23,6)7/h10-12,14,16,21,23-24,35H,13,15,17-20H2,1-9H3,(H,36,38)(H,39,40)/t21-,23?,24?/m0/s1
InChIKeyLMVRCKKONVYLGL-KHRZNOOSSA-N
MW631.86 g/mol
LogP5.82
Rot. Bonds9

About 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide

6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide (PubChem CID 175553706) has the molecular formula C33H50FN5O4S and a molecular weight of 631.86 g/mol. Its IUPAC name is 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide
PubChem CID175553706
Molecular FormulaC33H50FN5O4S
Molecular Weight631.86 g/mol
Exact Mass631.36
IUPAC Name6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCOC(C)(C)C2(C)C)CN1
InChIInChI=1S/C33H50FN5O4S/c1-30(2,3)25-16-14-22(28(34)37-25)29(40)39-44(41,42)27-12-10-11-26(38-27)36-24(15-13-21-19-31(4,5)35-20-21)23-17-18-43-33(8,9)32(23,6)7/h10-12,14,16,21,23-24,35H,13,15,17-20H2,1-9H3,(H,36,38)(H,39,40)/t21-,23?,24?/m0/s1
InChIKeyLMVRCKKONVYLGL-KHRZNOOSSA-N
XLogP5.82
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.86
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?
The IUPAC name of 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide (CID 175553706) is 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?
The canonical SMILES for 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide is CC1(C)C[C@H](CCC(Nc2cccc(S(=O)(=O)NC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2CCOC(C)(C)C2(C)C)CN1.
What is the InChIKey of 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?
The InChIKey is LMVRCKKONVYLGL-KHRZNOOSSA-N. The full InChI is InChI=1S/C33H50FN5O4S/c1-30(2,3)25-16-14-22(28(34)37-25)29(40)39-44(41,42)27-12-10-11-26(38-27)36-24(15-13-21-19-31(4,5)35-20-21)23-17-18-43-33(8,9)32(23,6)7/h10-12,14,16,21,23-24,35H,13,15,17-20H2,1-9H3,(H,36,38)(H,39,40)/t21-,23?,24?/m0/s1.
What are the key properties of 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide?
6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide has a molecular weight of 631.86 g/mol, XLogP of 5.82, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[[6-[[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1-(2,2,3,3-tetramethyloxan-4-yl)propyl]amino]-2-pyridinyl]sulfonyl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 175553706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).