N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

C22H28ClFN4O2 — CID 177029067

IUPACN-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)NC(C)c1ccc(-c2cc(Cl)nn2C)c(F)c1
InChIInChI=1S/C22H28ClFN4O2/c1-13(2)10-21(29)28-9-5-6-18(28)22(30)25-14(3)15-7-8-16(17(24)11-15)19-12-20(23)26-27(19)4/h7-8,11-14,18H,5-6,9-10H2,1-4H3,(H,25,30)
InChIKeyLSTFYBYSVKZSLS-UHFFFAOYSA-N
MW434.94 g/mol
LogP4.09
Rot. Bonds6

About N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 177029067) has the molecular formula C22H28ClFN4O2 and a molecular weight of 434.94 g/mol. Its IUPAC name is N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID177029067
Molecular FormulaC22H28ClFN4O2
Molecular Weight434.94 g/mol
Exact Mass434.19
IUPAC NameN-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)NC(C)c1ccc(-c2cc(Cl)nn2C)c(F)c1
InChIInChI=1S/C22H28ClFN4O2/c1-13(2)10-21(29)28-9-5-6-18(28)22(30)25-14(3)15-7-8-16(17(24)11-15)19-12-20(23)26-27(19)4/h7-8,11-14,18H,5-6,9-10H2,1-4H3,(H,25,30)
InChIKeyLSTFYBYSVKZSLS-UHFFFAOYSA-N
XLogP4.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (CID 177029067) is N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is CC(C)CC(=O)N1CCCC1C(=O)NC(C)c1ccc(-c2cc(Cl)nn2C)c(F)c1.
What is the InChIKey of N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is LSTFYBYSVKZSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O2/c1-13(2)10-21(29)28-9-5-6-18(28)22(30)25-14(3)15-7-8-16(17(24)11-15)19-12-20(23)26-27(19)4/h7-8,11-14,18H,5-6,9-10H2,1-4H3,(H,25,30).
What are the key properties of N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 434.94 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chloro-1-methylpyrazol-5-yl)-3-fluorophenyl]ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 177029067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).