1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

C20H20F3N7O — CID 55702002

IUPAC1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1-n1cncn1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)15-5-6-17(29-8-1-2-9-29)16(10-15)28-19(31)26-11-14-4-3-7-25-18(14)30-13-24-12-27-30/h3-7,10,12-13H,1-2,8-9,11H2,(H2,26,28,31)
InChIKeyMTKSCCGVWUVALG-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.60
Rot. Bonds5

About 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 55702002) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
PubChem CID55702002
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1cccnc1-n1cncn1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)15-5-6-17(29-8-1-2-9-29)16(10-15)28-19(31)26-11-14-4-3-7-25-18(14)30-13-24-12-27-30/h3-7,10,12-13H,1-2,8-9,11H2,(H2,26,28,31)
InChIKeyMTKSCCGVWUVALG-UHFFFAOYSA-N
XLogP3.60
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (CID 55702002) is 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is O=C(NCc1cccnc1-n1cncn1)Nc1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is MTKSCCGVWUVALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c21-20(22,23)15-5-6-17(29-8-1-2-9-29)16(10-15)28-19(31)26-11-14-4-3-7-25-18(14)30-13-24-12-27-30/h3-7,10,12-13H,1-2,8-9,11H2,(H2,26,28,31).
What are the key properties of 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 431.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 55702002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).