2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide

C25H32ClN5O2S — CID 139428722

IUPAC2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(SNC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CN1
InChIInChI=1S/C25H32ClN5O2S/c1-25(2)15-17(16-28-25)7-6-13-27-21-9-5-10-22(30-21)34-31-24(32)18-11-12-19(29-23(18)26)20-8-3-4-14-33-20/h5,8-12,17,28H,3-4,6-7,13-16H2,1-2H3,(H,27,30)(H,31,32)/t17-/m0/s1
InChIKeyCVESHZKGHBUVKE-KRWDZBQOSA-N
MW502.08 g/mol
LogP5.30
Rot. Bonds9

About 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide

2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (PubChem CID 139428722) has the molecular formula C25H32ClN5O2S and a molecular weight of 502.08 g/mol. Its IUPAC name is 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
PubChem CID139428722
Molecular FormulaC25H32ClN5O2S
Molecular Weight502.08 g/mol
Exact Mass501.20
IUPAC Name2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
SMILESCC1(C)C[C@H](CCCNc2cccc(SNC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CN1
InChIInChI=1S/C25H32ClN5O2S/c1-25(2)15-17(16-28-25)7-6-13-27-21-9-5-10-22(30-21)34-31-24(32)18-11-12-19(29-23(18)26)20-8-3-4-14-33-20/h5,8-12,17,28H,3-4,6-7,13-16H2,1-2H3,(H,27,30)(H,31,32)/t17-/m0/s1
InChIKeyCVESHZKGHBUVKE-KRWDZBQOSA-N
XLogP5.30
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.08
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide (CID 139428722) is 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is CC1(C)C[C@H](CCCNc2cccc(SNC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CN1.
What is the InChIKey of 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
The InChIKey is CVESHZKGHBUVKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H32ClN5O2S/c1-25(2)15-17(16-28-25)7-6-13-27-21-9-5-10-22(30-21)34-31-24(32)18-11-12-19(29-23(18)26)20-8-3-4-14-33-20/h5,8-12,17,28H,3-4,6-7,13-16H2,1-2H3,(H,27,30)(H,31,32)/t17-/m0/s1.
What are the key properties of 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide?
2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide has a molecular weight of 502.08 g/mol, XLogP of 5.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 139428722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).