3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide

C21H21F3N4O2 — CID 164611306

IUPAC3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]cc(C3(c4ccc(C(F)(F)F)nc4)CC3)c2C)no1
InChIInChI=1S/C21H21F3N4O2/c1-11-8-16(28-30-11)13(3)27-19(29)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,29)
InChIKeyPRDURIVLPFOEKA-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.60
Rot. Bonds5

About 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide

3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide (PubChem CID 164611306) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
PubChem CID164611306
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
SMILESCc1cc(C(C)NC(=O)c2[nH]cc(C3(c4ccc(C(F)(F)F)nc4)CC3)c2C)no1
InChIInChI=1S/C21H21F3N4O2/c1-11-8-16(28-30-11)13(3)27-19(29)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,29)
InChIKeyPRDURIVLPFOEKA-UHFFFAOYSA-N
XLogP4.60
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide (CID 164611306) is 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide is Cc1cc(C(C)NC(=O)c2[nH]cc(C3(c4ccc(C(F)(F)F)nc4)CC3)c2C)no1.
What is the InChIKey of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PRDURIVLPFOEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-11-8-16(28-30-11)13(3)27-19(29)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,29).
What are the key properties of 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide?
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164611306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).