1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea

C22H22ClF3N6O2 — CID 71238103

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCOc1cc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cnc1N1CCCC1
InChIInChI=1S/C22H22ClF3N6O2/c1-34-18-10-15(12-27-20(18)31-7-2-3-8-31)29-21(33)28-13-17-11-19(22(24,25)26)30-32(17)16-6-4-5-14(23)9-16/h4-6,9-12H,2-3,7-8,13H2,1H3,(H2,28,29,33)
InChIKeyYDMJXEAVMBADAJ-UHFFFAOYSA-N
MW494.91 g/mol
LogP4.87
Rot. Bonds6

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea (PubChem CID 71238103) has the molecular formula C22H22ClF3N6O2 and a molecular weight of 494.91 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea
PubChem CID71238103
Molecular FormulaC22H22ClF3N6O2
Molecular Weight494.91 g/mol
Exact Mass494.14
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea
SMILESCOc1cc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cnc1N1CCCC1
InChIInChI=1S/C22H22ClF3N6O2/c1-34-18-10-15(12-27-20(18)31-7-2-3-8-31)29-21(33)28-13-17-11-19(22(24,25)26)30-32(17)16-6-4-5-14(23)9-16/h4-6,9-12H,2-3,7-8,13H2,1H3,(H2,28,29,33)
InChIKeyYDMJXEAVMBADAJ-UHFFFAOYSA-N
XLogP4.87
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea (CID 71238103) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea is COc1cc(NC(=O)NCc2cc(C(F)(F)F)nn2-c2cccc(Cl)c2)cnc1N1CCCC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea?
The InChIKey is YDMJXEAVMBADAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2/c1-34-18-10-15(12-27-20(18)31-7-2-3-8-31)29-21(33)28-13-17-11-19(22(24,25)26)30-32(17)16-6-4-5-14(23)9-16/h4-6,9-12H,2-3,7-8,13H2,1H3,(H2,28,29,33).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea has a molecular weight of 494.91 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 71238103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).