2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

C23H24F4N4O3 — CID 164549778

IUPAC2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)n1c(CCCn2cc(F)cn2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C23H24F4N4O3/c1-14(2)31-17(4-3-9-30-13-16(24)12-28-30)6-8-20(31)22(34)29-19-10-15(11-21(32)33)5-7-18(19)23(25,26)27/h5-8,10,12-14H,3-4,9,11H2,1-2H3,(H,29,34)(H,32,33)
InChIKeySQQIUCJZVOPKLK-UHFFFAOYSA-N
MW480.46 g/mol
LogP4.94
Rot. Bonds9

About 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid

2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 164549778) has the molecular formula C23H24F4N4O3 and a molecular weight of 480.46 g/mol. Its IUPAC name is 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID164549778
Molecular FormulaC23H24F4N4O3
Molecular Weight480.46 g/mol
Exact Mass480.18
IUPAC Name2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)n1c(CCCn2cc(F)cn2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C23H24F4N4O3/c1-14(2)31-17(4-3-9-30-13-16(24)12-28-30)6-8-20(31)22(34)29-19-10-15(11-21(32)33)5-7-18(19)23(25,26)27/h5-8,10,12-14H,3-4,9,11H2,1-2H3,(H,29,34)(H,32,33)
InChIKeySQQIUCJZVOPKLK-UHFFFAOYSA-N
XLogP4.94
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid (CID 164549778) is 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is CC(C)n1c(CCCn2cc(F)cn2)ccc1C(=O)Nc1cc(CC(=O)O)ccc1C(F)(F)F.
What is the InChIKey of 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is SQQIUCJZVOPKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O3/c1-14(2)31-17(4-3-9-30-13-16(24)12-28-30)6-8-20(31)22(34)29-19-10-15(11-21(32)33)5-7-18(19)23(25,26)27/h5-8,10,12-14H,3-4,9,11H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid?
2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 480.46 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[3-(4-fluoropyrazol-1-yl)propyl]-1-propan-2-ylpyrrole-2-carbonyl]amino]-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 164549778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).