(2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide

C24H23FN5O2+ — CID 87647747

IUPAC(2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)CCC[C@]2(C(N)=O)c2ccc(-n3nccc3C)cc2F)cc1
InChIInChI=1S/C24H22FN5O2/c1-3-17-5-8-19(9-6-17)30(23(27)32)14-4-12-24(30,22(26)31)20-10-7-18(15-21(20)25)29-16(2)11-13-28-29/h1,5-11,13,15H,4,12,14H2,2H3,(H3-,26,27,31,32)/p+1/t24-,30?/m1/s1
InChIKeyIMBARVMAKVKSDB-DDAUYOFQSA-O
MW432.48 g/mol
LogP2.86
Rot. Bonds4

About (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide

(2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87647747) has the molecular formula C24H23FN5O2+ and a molecular weight of 432.48 g/mol. Its IUPAC name is (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87647747
Molecular FormulaC24H23FN5O2+
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)CCC[C@]2(C(N)=O)c2ccc(-n3nccc3C)cc2F)cc1
InChIInChI=1S/C24H22FN5O2/c1-3-17-5-8-19(9-6-17)30(23(27)32)14-4-12-24(30,22(26)31)20-10-7-18(15-21(20)25)29-16(2)11-13-28-29/h1,5-11,13,15H,4,12,14H2,2H3,(H3-,26,27,31,32)/p+1/t24-,30?/m1/s1
InChIKeyIMBARVMAKVKSDB-DDAUYOFQSA-O
XLogP2.86
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (CID 87647747) is (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is C#Cc1ccc([N+]2(C(N)=O)CCC[C@]2(C(N)=O)c2ccc(-n3nccc3C)cc2F)cc1.
What is the InChIKey of (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is IMBARVMAKVKSDB-DDAUYOFQSA-O. The full InChI is InChI=1S/C24H22FN5O2/c1-3-17-5-8-19(9-6-17)30(23(27)32)14-4-12-24(30,22(26)31)20-10-7-18(15-21(20)25)29-16(2)11-13-28-29/h1,5-11,13,15H,4,12,14H2,2H3,(H3-,26,27,31,32)/p+1/t24-,30?/m1/s1.
What are the key properties of (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
(2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(5-methylpyrazol-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87647747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).