[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid

C22H30N4O6 — CID 155877059

IUPAC[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid
SMILESCc1ccc(C(=O)N2CC[C@@H](OCC3CC3)[C@@H]2Cc2cnn(C)c2)cn1.O=CO.O=CO
InChIInChI=1S/C20H26N4O2.2CH2O2/c1-14-3-6-17(11-21-14)20(25)24-8-7-19(26-13-15-4-5-15)18(24)9-16-10-22-23(2)12-16;2*2-1-3/h3,6,10-12,15,18-19H,4-5,7-9,13H2,1-2H3;2*1H,(H,2,3)/t18-,19+;;/m0../s1
InChIKeyVBYQALFSGDLLCC-DPSPSOFVSA-N
MW446.50 g/mol
LogP1.78
Rot. Bonds6

About [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid

[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid (PubChem CID 155877059) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid.

Molecular Properties

Compound Name[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid
PubChem CID155877059
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid
SMILESCc1ccc(C(=O)N2CC[C@@H](OCC3CC3)[C@@H]2Cc2cnn(C)c2)cn1.O=CO.O=CO
InChIInChI=1S/C20H26N4O2.2CH2O2/c1-14-3-6-17(11-21-14)20(25)24-8-7-19(26-13-15-4-5-15)18(24)9-16-10-22-23(2)12-16;2*2-1-3/h3,6,10-12,15,18-19H,4-5,7-9,13H2,1-2H3;2*1H,(H,2,3)/t18-,19+;;/m0../s1
InChIKeyVBYQALFSGDLLCC-DPSPSOFVSA-N
XLogP1.78
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid?
The IUPAC name of [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid (CID 155877059) is [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid.
What is the SMILES notation for [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid?
The canonical SMILES for [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid is Cc1ccc(C(=O)N2CC[C@@H](OCC3CC3)[C@@H]2Cc2cnn(C)c2)cn1.O=CO.O=CO.
What is the InChIKey of [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid?
The InChIKey is VBYQALFSGDLLCC-DPSPSOFVSA-N. The full InChI is InChI=1S/C20H26N4O2.2CH2O2/c1-14-3-6-17(11-21-14)20(25)24-8-7-19(26-13-15-4-5-15)18(24)9-16-10-22-23(2)12-16;2*2-1-3/h3,6,10-12,15,18-19H,4-5,7-9,13H2,1-2H3;2*1H,(H,2,3)/t18-,19+;;/m0../s1.
What are the key properties of [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid?
[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid has a molecular weight of 446.50 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;formic acid is sourced from PubChem (CID 155877059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).