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6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide

C28H42ClN5OS — CID 156639259

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
SMILESCC(C)C(CCC1CN(C)C(C)(C)C1)Nc1cccc(SNC(=O)c2ccc(C(C)(C)C)nc2Cl)n1
InChIInChI=1S/C28H42ClN5OS/c1-18(2)21(14-12-19-16-28(6,7)34(8)17-19)30-23-10-9-11-24(32-23)36-33-26(35)20-13-15-22(27(3,4)5)31-25(20)29/h9-11,13,15,18-19,21H,12,14,16-17H2,1-8H3,(H,30,32)(H,33,35)
InChIKeyABSXLVGWTTYJND-UHFFFAOYSA-N
MW532.20 g/mol
LogP6.81
Rot. Bonds9

About 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide

6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (PubChem CID 156639259) has the molecular formula C28H42ClN5OS and a molecular weight of 532.20 g/mol. Its IUPAC name is 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
PubChem CID156639259
Molecular FormulaC28H42ClN5OS
Molecular Weight532.20 g/mol
Exact Mass531.28
IUPAC Name6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
SMILESCC(C)C(CCC1CN(C)C(C)(C)C1)Nc1cccc(SNC(=O)c2ccc(C(C)(C)C)nc2Cl)n1
InChIInChI=1S/C28H42ClN5OS/c1-18(2)21(14-12-19-16-28(6,7)34(8)17-19)30-23-10-9-11-24(32-23)36-33-26(35)20-13-15-22(27(3,4)5)31-25(20)29/h9-11,13,15,18-19,21H,12,14,16-17H2,1-8H3,(H,30,32)(H,33,35)
InChIKeyABSXLVGWTTYJND-UHFFFAOYSA-N
XLogP6.81
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.20
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (CID 156639259) is 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is CC(C)C(CCC1CN(C)C(C)(C)C1)Nc1cccc(SNC(=O)c2ccc(C(C)(C)C)nc2Cl)n1.
What is the InChIKey of 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The InChIKey is ABSXLVGWTTYJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClN5OS/c1-18(2)21(14-12-19-16-28(6,7)34(8)17-19)30-23-10-9-11-24(32-23)36-33-26(35)20-13-15-22(27(3,4)5)31-25(20)29/h9-11,13,15,18-19,21H,12,14,16-17H2,1-8H3,(H,30,32)(H,33,35).
What are the key properties of 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide has a molecular weight of 532.20 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-chloro-N-[[6-[[4-methyl-1-(1,5,5-trimethylpyrrolidin-3-yl)pentan-3-yl]amino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 156639259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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