N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

C26H29ClFN5O2 — CID 122184112

IUPACN-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCC1
InChIInChI=1S/C26H29ClFN5O2/c1-16(2)33-22(15-24(30-33)29-17(3)34)18-10-11-21(23(14-18)32-12-5-6-13-32)31(4)26(35)25-19(27)8-7-9-20(25)28/h7-11,14-16H,5-6,12-13H2,1-4H3,(H,29,30,34)/i4D3
InChIKeyJGWLJYUWJAGUIP-GKOSEXJESA-N
MW501.02 g/mol
LogP5.76
Rot. Bonds7

About N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide

N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (PubChem CID 122184112) has the molecular formula C26H29ClFN5O2 and a molecular weight of 501.02 g/mol. Its IUPAC name is N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
PubChem CID122184112
Molecular FormulaC26H29ClFN5O2
Molecular Weight501.02 g/mol
Exact Mass500.22
IUPAC NameN-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCC1
InChIInChI=1S/C26H29ClFN5O2/c1-16(2)33-22(15-24(30-33)29-17(3)34)18-10-11-21(23(14-18)32-12-5-6-13-32)31(4)26(35)25-19(27)8-7-9-20(25)28/h7-11,14-16H,5-6,12-13H2,1-4H3,(H,29,30,34)/i4D3
InChIKeyJGWLJYUWJAGUIP-GKOSEXJESA-N
XLogP5.76
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The IUPAC name of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide (CID 122184112) is N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide.
What is the SMILES notation for N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The canonical SMILES for N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCC1.
What is the InChIKey of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
The InChIKey is JGWLJYUWJAGUIP-GKOSEXJESA-N. The full InChI is InChI=1S/C26H29ClFN5O2/c1-16(2)33-22(15-24(30-33)29-17(3)34)18-10-11-21(23(14-18)32-12-5-6-13-32)31(4)26(35)25-19(27)8-7-9-20(25)28/h7-11,14-16H,5-6,12-13H2,1-4H3,(H,29,30,34)/i4D3.
What are the key properties of N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide?
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide has a molecular weight of 501.02 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide is sourced from PubChem (CID 122184112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).