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

C28H25F3N6O4 — CID 74766694

IUPAC1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCc1c(OC[C@@H](O)CO)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C28H25F3N6O4/c1-17-23(37(19-11-6-3-7-12-19)35-26(17)41-16-20(39)15-38)33-27(40)34-25-22(18-9-4-2-5-10-18)32-24-21(28(29,30)31)13-8-14-36(24)25/h2-14,20,38-39H,15-16H2,1H3,(H2,33,34,40)/t20-/m0/s1
InChIKeyLCRGSBDWWPDOOP-FQEVSTJZSA-N
MW566.54 g/mol
LogP4.89
Rot. Bonds8

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

1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 74766694) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is 1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID74766694
Molecular FormulaC28H25F3N6O4
Molecular Weight566.54 g/mol
Exact Mass566.19
IUPAC Name1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCc1c(OC[C@@H](O)CO)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C28H25F3N6O4/c1-17-23(37(19-11-6-3-7-12-19)35-26(17)41-16-20(39)15-38)33-27(40)34-25-22(18-9-4-2-5-10-18)32-24-21(28(29,30)31)13-8-14-36(24)25/h2-14,20,38-39H,15-16H2,1H3,(H2,33,34,40)/t20-/m0/s1
InChIKeyLCRGSBDWWPDOOP-FQEVSTJZSA-N
XLogP4.89
TPSA125.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2,3-dihydroxypropoxy]-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-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (CID 74766694) is 1-[3-[(2S)-2,3-dihydroxypropoxy]-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-[(2S)-2,3-dihydroxypropoxy]-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-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is Cc1c(OC[C@@H](O)CO)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12.
What is the InChIKey of 1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is LCRGSBDWWPDOOP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H25F3N6O4/c1-17-23(37(19-11-6-3-7-12-19)35-26(17)41-16-20(39)15-38)33-27(40)34-25-22(18-9-4-2-5-10-18)32-24-21(28(29,30)31)13-8-14-36(24)25/h2-14,20,38-39H,15-16H2,1H3,(H2,33,34,40)/t20-/m0/s1.
What are the key properties of 1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 566.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2,3-dihydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 74766694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).