5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide

C23H21ClF4N4O3 — CID 122184103

IUPAC5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)nn2C(C)C)cc1OCC(F)(F)F
InChIInChI=1S/C23H21ClF4N4O3/c1-12(2)32-18(10-16(30-32)21(29)33)13-7-8-17(19(9-13)35-11-23(26,27)28)31(3)22(34)20-14(24)5-4-6-15(20)25/h4-10,12H,11H2,1-3H3,(H2,29,33)/i3D3
InChIKeySNYNZBNBEOBCLP-HPRDVNIFSA-N
MW515.91 g/mol
LogP5.24
Rot. Bonds8

About 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide

5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide (PubChem CID 122184103) has the molecular formula C23H21ClF4N4O3 and a molecular weight of 515.91 g/mol. Its IUPAC name is 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide
PubChem CID122184103
Molecular FormulaC23H21ClF4N4O3
Molecular Weight515.91 g/mol
Exact Mass515.14
IUPAC Name5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)nn2C(C)C)cc1OCC(F)(F)F
InChIInChI=1S/C23H21ClF4N4O3/c1-12(2)32-18(10-16(30-32)21(29)33)13-7-8-17(19(9-13)35-11-23(26,27)28)31(3)22(34)20-14(24)5-4-6-15(20)25/h4-10,12H,11H2,1-3H3,(H2,29,33)/i3D3
InChIKeySNYNZBNBEOBCLP-HPRDVNIFSA-N
XLogP5.24
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.91
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide (CID 122184103) is 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide is [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)nn2C(C)C)cc1OCC(F)(F)F.
What is the InChIKey of 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is SNYNZBNBEOBCLP-HPRDVNIFSA-N. The full InChI is InChI=1S/C23H21ClF4N4O3/c1-12(2)32-18(10-16(30-32)21(29)33)13-7-8-17(19(9-13)35-11-23(26,27)28)31(3)22(34)20-14(24)5-4-6-15(20)25/h4-10,12H,11H2,1-3H3,(H2,29,33)/i3D3.
What are the key properties of 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide?
5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 515.91 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-6-fluorobenzoyl)-(trideuteriomethyl)amino]-3-(2,2,2-trifluoroethoxy)phenyl]-1-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 122184103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).