1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea

C21H21F3N4O2 — CID 170752829

IUPAC1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1ccn2nccc2c1)C1CCCC1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)30-19-7-5-16(6-8-19)26-20(29)27(17-3-1-2-4-17)14-15-10-12-28-18(13-15)9-11-25-28/h5-13,17H,1-4,14H2,(H,26,29)
InChIKeyNTTKYOXVAUYBIH-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.21
Rot. Bonds5

About 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea

1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 170752829) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID170752829
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1ccn2nccc2c1)C1CCCC1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)30-19-7-5-16(6-8-19)26-20(29)27(17-3-1-2-4-17)14-15-10-12-28-18(13-15)9-11-25-28/h5-13,17H,1-4,14H2,(H,26,29)
InChIKeyNTTKYOXVAUYBIH-UHFFFAOYSA-N
XLogP5.21
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 170752829) is 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)N(Cc1ccn2nccc2c1)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is NTTKYOXVAUYBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)30-19-7-5-16(6-8-19)26-20(29)27(17-3-1-2-4-17)14-15-10-12-28-18(13-15)9-11-25-28/h5-13,17H,1-4,14H2,(H,26,29).
What are the key properties of 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 418.42 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-(pyrazolo[1,5-a]pyridin-5-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 170752829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).