N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide

C24H26F2N4O2 — CID 92621378

IUPACN-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC[C@@H]2c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)cc1
InChIInChI=1S/C24H26F2N4O2/c1-16(31)27-18-6-4-17(5-7-18)15-30-11-2-3-24(30)23-13-19(28-29-23)10-12-32-20-8-9-21(25)22(26)14-20/h4-9,13-14,24H,2-3,10-12,15H2,1H3,(H,27,31)(H,28,29)/t24-/m1/s1
InChIKeyBQAKQUBXLPJSAC-XMMPIXPASA-N
MW440.49 g/mol
LogP4.60
Rot. Bonds8

About N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide

N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide (PubChem CID 92621378) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
PubChem CID92621378
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC NameN-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC[C@@H]2c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)cc1
InChIInChI=1S/C24H26F2N4O2/c1-16(31)27-18-6-4-17(5-7-18)15-30-11-2-3-24(30)23-13-19(28-29-23)10-12-32-20-8-9-21(25)22(26)14-20/h4-9,13-14,24H,2-3,10-12,15H2,1H3,(H,27,31)(H,28,29)/t24-/m1/s1
InChIKeyBQAKQUBXLPJSAC-XMMPIXPASA-N
XLogP4.60
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide (CID 92621378) is N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCC[C@@H]2c2cc(CCOc3ccc(F)c(F)c3)[nH]n2)cc1.
What is the InChIKey of N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is BQAKQUBXLPJSAC-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26F2N4O2/c1-16(31)27-18-6-4-17(5-7-18)15-30-11-2-3-24(30)23-13-19(28-29-23)10-12-32-20-8-9-21(25)22(26)14-20/h4-9,13-14,24H,2-3,10-12,15H2,1H3,(H,27,31)(H,28,29)/t24-/m1/s1.
What are the key properties of N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide?
N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 440.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 92621378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).