(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide

C33H34N9O2+ — CID 117072203

IUPAC(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/p+1/t25-/m1/s1
InChIKeyHDAJDNHIBCDLQF-RUZDIDTESA-O
MW588.70 g/mol
LogP2.27
Rot. Bonds7

About (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide

(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide (PubChem CID 117072203) has the molecular formula C33H34N9O2+ and a molecular weight of 588.70 g/mol. Its IUPAC name is (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide
PubChem CID117072203
Molecular FormulaC33H34N9O2+
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide
SMILESO=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIInChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/p+1/t25-/m1/s1
InChIKeyHDAJDNHIBCDLQF-RUZDIDTESA-O
XLogP2.27
TPSA124.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide (CID 117072203) is (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide is O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CC[NH+](CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.
What is the InChIKey of (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide?
The InChIKey is HDAJDNHIBCDLQF-RUZDIDTESA-O. The full InChI is InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/p+1/t25-/m1/s1.
What are the key properties of (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide?
(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide has a molecular weight of 588.70 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide is sourced from PubChem (CID 117072203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).