sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide

C52H75IN12NaO3Sn- — CID 163542655

IUPACsodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide
SMILESC.C.Cc1ccc(C)c([C@H]2CCCN2c2ccn3ncc(NC(=O)N4CC[C@H](C)C4)c3n2)c1.Cc1ccc([Sn](C)(C)C)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1.[CH3-].[I-].[Na+]
InChIInChI=1S/C24H30N6O.C22H25N6O2.2CH4.4CH3.HI.Na.Sn/c1-16-6-7-18(3)19(13-16)21-5-4-10-29(21)22-9-12-30-23(27-22)20(14-25-30)26-24(31)28-11-8-17(2)15-28;1-15-5-2-3-6-17(15)19-7-4-10-27(19)20-9-12-28-21(25-20)18(13-23-28)24-22(30)26-11-8-16(29)14-26;;;;;;;;;/h6-7,9,12-14,17,21H,4-5,8,10-11,15H2,1-3H3,(H,26,31);2,5-6,9,12-13,16,19,29H,4,7-8,10-11,14H2,1H3,(H,24,30);2*1H4;4*1H3;1H;;/q;;;;;;;-1;;+1;/p-1/t17-,21+;16-,19+;;;;;;;;;/m00........./s1
InChIKeyMDSLFIDIBKZWPQ-HHDSBAHQSA-M
MW1184.86 g/mol
LogP3.81
Rot. Bonds7

About sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide

sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide (PubChem CID 163542655) has the molecular formula C52H75IN12NaO3Sn- and a molecular weight of 1184.86 g/mol. Its IUPAC name is sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide.

Molecular Properties

Compound Namesodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide
PubChem CID163542655
Molecular FormulaC52H75IN12NaO3Sn-
Molecular Weight1184.86 g/mol
Exact Mass1185.41
IUPAC Namesodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide
SMILESC.C.Cc1ccc(C)c([C@H]2CCCN2c2ccn3ncc(NC(=O)N4CC[C@H](C)C4)c3n2)c1.Cc1ccc([Sn](C)(C)C)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1.[CH3-].[I-].[Na+]
InChIInChI=1S/C24H30N6O.C22H25N6O2.2CH4.4CH3.HI.Na.Sn/c1-16-6-7-18(3)19(13-16)21-5-4-10-29(21)22-9-12-30-23(27-22)20(14-25-30)26-24(31)28-11-8-17(2)15-28;1-15-5-2-3-6-17(15)19-7-4-10-27(19)20-9-12-28-21(25-20)18(13-23-28)24-22(30)26-11-8-16(29)14-26;;;;;;;;;/h6-7,9,12-14,17,21H,4-5,8,10-11,15H2,1-3H3,(H,26,31);2,5-6,9,12-13,16,19,29H,4,7-8,10-11,14H2,1H3,(H,24,30);2*1H4;4*1H3;1H;;/q;;;;;;;-1;;+1;/p-1/t17-,21+;16-,19+;;;;;;;;;/m00........./s1
InChIKeyMDSLFIDIBKZWPQ-HHDSBAHQSA-M
XLogP3.81
TPSA151.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.86
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide?
The IUPAC name of sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide (CID 163542655) is sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide.
What is the SMILES notation for sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide?
The canonical SMILES for sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide is C.C.Cc1ccc(C)c([C@H]2CCCN2c2ccn3ncc(NC(=O)N4CC[C@H](C)C4)c3n2)c1.Cc1ccc([Sn](C)(C)C)cc1[C@H]1CCCN1c1ccn2ncc(NC(=O)N3CC[C@H](O)C3)c2n1.[CH3-].[I-].[Na+].
What is the InChIKey of sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide?
The InChIKey is MDSLFIDIBKZWPQ-HHDSBAHQSA-M. The full InChI is InChI=1S/C24H30N6O.C22H25N6O2.2CH4.4CH3.HI.Na.Sn/c1-16-6-7-18(3)19(13-16)21-5-4-10-29(21)22-9-12-30-23(27-22)20(14-25-30)26-24(31)28-11-8-17(2)15-28;1-15-5-2-3-6-17(15)19-7-4-10-27(19)20-9-12-28-21(25-20)18(13-23-28)24-22(30)26-11-8-16(29)14-26;;;;;;;;;/h6-7,9,12-14,17,21H,4-5,8,10-11,15H2,1-3H3,(H,26,31);2,5-6,9,12-13,16,19,29H,4,7-8,10-11,14H2,1H3,(H,24,30);2*1H4;4*1H3;1H;;/q;;;;;;;-1;;+1;/p-1/t17-,21+;16-,19+;;;;;;;;;/m00........./s1.
What are the key properties of sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide?
sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide has a molecular weight of 1184.86 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbanide;(3S)-N-[5-[(2R)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methylpyrrolidine-1-carboxamide;(3S)-3-hydroxy-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide;methane;iodide is sourced from PubChem (CID 163542655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).