1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea

C27H32F3N5O4 — CID 71041015

IUPAC1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](C)O)nn2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C27H32F3N5O4/c1-16(36)15-39-26-17(2)25(35(33-26)19-7-5-4-6-8-19)32-27(37)31-23-14-34(9-10-38-3)13-20(23)18-11-21(28)24(30)22(29)12-18/h4-8,11-12,16,20,23,36H,9-10,13-15H2,1-3H3,(H2,31,32,37)/t16-,20-,23+/m0/s1
InChIKeyKPDPYOFOWGWWPK-ITSWEJNFSA-N
MW547.58 g/mol
LogP3.59
Rot. Bonds10

About 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea

1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea (PubChem CID 71041015) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
PubChem CID71041015
Molecular FormulaC27H32F3N5O4
Molecular Weight547.58 g/mol
Exact Mass547.24
IUPAC Name1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](C)O)nn2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C27H32F3N5O4/c1-16(36)15-39-26-17(2)25(35(33-26)19-7-5-4-6-8-19)32-27(37)31-23-14-34(9-10-38-3)13-20(23)18-11-21(28)24(30)22(29)12-18/h4-8,11-12,16,20,23,36H,9-10,13-15H2,1-3H3,(H2,31,32,37)/t16-,20-,23+/m0/s1
InChIKeyKPDPYOFOWGWWPK-ITSWEJNFSA-N
XLogP3.59
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea (CID 71041015) is 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OC[C@H](C)O)nn2-c2ccccc2)[C@H](c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
The InChIKey is KPDPYOFOWGWWPK-ITSWEJNFSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-16(36)15-39-26-17(2)25(35(33-26)19-7-5-4-6-8-19)32-27(37)31-23-14-34(9-10-38-3)13-20(23)18-11-21(28)24(30)22(29)12-18/h4-8,11-12,16,20,23,36H,9-10,13-15H2,1-3H3,(H2,31,32,37)/t16-,20-,23+/m0/s1.
What are the key properties of 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea?
1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea has a molecular weight of 547.58 g/mol, XLogP of 3.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).