1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

C29H27F3N6O4 — CID 74767324

IUPAC1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCc1c(OCC(CO)CO)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C29H27F3N6O4/c1-18-24(38(21-11-6-3-7-12-21)36-27(18)42-17-19(15-39)16-40)34-28(41)35-26-23(20-9-4-2-5-10-20)33-25-22(29(30,31)32)13-8-14-37(25)26/h2-14,19,39-40H,15-17H2,1H3,(H2,34,35,41)
InChIKeyBKHXKSYAZVEZPY-UHFFFAOYSA-N
MW580.57 g/mol
LogP5.14
Rot. Bonds9

About 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 74767324) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID74767324
Molecular FormulaC29H27F3N6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Name1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCc1c(OCC(CO)CO)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C29H27F3N6O4/c1-18-24(38(21-11-6-3-7-12-21)36-27(18)42-17-19(15-39)16-40)34-28(41)35-26-23(20-9-4-2-5-10-20)33-25-22(29(30,31)32)13-8-14-37(25)26/h2-14,19,39-40H,15-17H2,1H3,(H2,34,35,41)
InChIKeyBKHXKSYAZVEZPY-UHFFFAOYSA-N
XLogP5.14
TPSA125.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The IUPAC name of 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (CID 74767324) is 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.
What is the SMILES notation for 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The canonical SMILES for 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is Cc1c(OCC(CO)CO)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12.
What is the InChIKey of 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is BKHXKSYAZVEZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-18-24(38(21-11-6-3-7-12-21)36-27(18)42-17-19(15-39)16-40)34-28(41)35-26-23(20-9-4-2-5-10-20)33-25-22(29(30,31)32)13-8-14-37(25)26/h2-14,19,39-40H,15-17H2,1H3,(H2,34,35,41).
What are the key properties of 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 580.57 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 74767324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).