(2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide

C18H20F2N4O — CID 97122669

IUPAC(2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide
SMILESCC[C@H](C(=O)NCCc1c(C)[nH]c2c(F)cc(F)cc12)n1cccn1
InChIInChI=1S/C18H20F2N4O/c1-3-16(24-8-4-6-22-24)18(25)21-7-5-13-11(2)23-17-14(13)9-12(19)10-15(17)20/h4,6,8-10,16,23H,3,5,7H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyIAQOWHQARGNHTK-MRXNPFEDSA-N
MW346.38 g/mol
LogP3.26
Rot. Bonds6

About (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide

(2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide (PubChem CID 97122669) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide.

Molecular Properties

Compound Name(2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide
PubChem CID97122669
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide
SMILESCC[C@H](C(=O)NCCc1c(C)[nH]c2c(F)cc(F)cc12)n1cccn1
InChIInChI=1S/C18H20F2N4O/c1-3-16(24-8-4-6-22-24)18(25)21-7-5-13-11(2)23-17-14(13)9-12(19)10-15(17)20/h4,6,8-10,16,23H,3,5,7H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyIAQOWHQARGNHTK-MRXNPFEDSA-N
XLogP3.26
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide?
The IUPAC name of (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide (CID 97122669) is (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide.
What is the SMILES notation for (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide?
The canonical SMILES for (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide is CC[C@H](C(=O)NCCc1c(C)[nH]c2c(F)cc(F)cc12)n1cccn1.
What is the InChIKey of (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide?
The InChIKey is IAQOWHQARGNHTK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20F2N4O/c1-3-16(24-8-4-6-22-24)18(25)21-7-5-13-11(2)23-17-14(13)9-12(19)10-15(17)20/h4,6,8-10,16,23H,3,5,7H2,1-2H3,(H,21,25)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide?
(2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide has a molecular weight of 346.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-pyrazol-1-ylbutanamide is sourced from PubChem (CID 97122669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).