2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide

C23H28ClN7O2S — CID 139428802

IUPAC2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide
SMILESCC1(C)CC(CCCNc2cccc(SNC(=O)c3ccc(-n4ccc(=O)[nH]4)nc3Cl)n2)CN1
InChIInChI=1S/C23H28ClN7O2S/c1-23(2)13-15(14-26-23)5-4-11-25-17-6-3-7-20(27-17)34-30-22(33)16-8-9-18(28-21(16)24)31-12-10-19(32)29-31/h3,6-10,12,15,26H,4-5,11,13-14H2,1-2H3,(H,25,27)(H,29,32)(H,30,33)
InChIKeySPDZSHDLAKLIFX-UHFFFAOYSA-N
MW502.04 g/mol
LogP3.63
Rot. Bonds9

About 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide

2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide (PubChem CID 139428802) has the molecular formula C23H28ClN7O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide
PubChem CID139428802
Molecular FormulaC23H28ClN7O2S
Molecular Weight502.04 g/mol
Exact Mass501.17
IUPAC Name2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide
SMILESCC1(C)CC(CCCNc2cccc(SNC(=O)c3ccc(-n4ccc(=O)[nH]4)nc3Cl)n2)CN1
InChIInChI=1S/C23H28ClN7O2S/c1-23(2)13-15(14-26-23)5-4-11-25-17-6-3-7-20(27-17)34-30-22(33)16-8-9-18(28-21(16)24)31-12-10-19(32)29-31/h3,6-10,12,15,26H,4-5,11,13-14H2,1-2H3,(H,25,27)(H,29,32)(H,30,33)
InChIKeySPDZSHDLAKLIFX-UHFFFAOYSA-N
XLogP3.63
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.04
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide (CID 139428802) is 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide is CC1(C)CC(CCCNc2cccc(SNC(=O)c3ccc(-n4ccc(=O)[nH]4)nc3Cl)n2)CN1.
What is the InChIKey of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide?
The InChIKey is SPDZSHDLAKLIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2S/c1-23(2)13-15(14-26-23)5-4-11-25-17-6-3-7-20(27-17)34-30-22(33)16-8-9-18(28-21(16)24)31-12-10-19(32)29-31/h3,6-10,12,15,26H,4-5,11,13-14H2,1-2H3,(H,25,27)(H,29,32)(H,30,33).
What are the key properties of 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide?
2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide has a molecular weight of 502.04 g/mol, XLogP of 3.63, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]-6-(5-oxo-1H-pyrazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 139428802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).