1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea

C27H33N5O2 — CID 118128926

IUPAC1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
SMILESCOCCN1C[C@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCCC3)[C@@H](c2ccccc2)C1
InChIInChI=1S/C27H33N5O2/c1-34-17-16-31-18-23(20-10-4-2-5-11-20)25(19-31)28-27(33)29-26-22-14-8-9-15-24(22)30-32(26)21-12-6-3-7-13-21/h2-7,10-13,23,25H,8-9,14-19H2,1H3,(H2,28,29,33)/t23-,25+/m1/s1
InChIKeyZSASIQWGVLBATF-NOZRDPDXSA-N
MW459.59 g/mol
LogP3.99
Rot. Bonds7

About 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea

1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea (PubChem CID 118128926) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
PubChem CID118128926
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
SMILESCOCCN1C[C@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCCC3)[C@@H](c2ccccc2)C1
InChIInChI=1S/C27H33N5O2/c1-34-17-16-31-18-23(20-10-4-2-5-11-20)25(19-31)28-27(33)29-26-22-14-8-9-15-24(22)30-32(26)21-12-6-3-7-13-21/h2-7,10-13,23,25H,8-9,14-19H2,1H3,(H2,28,29,33)/t23-,25+/m1/s1
InChIKeyZSASIQWGVLBATF-NOZRDPDXSA-N
XLogP3.99
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 71471061
1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 71015519
1-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-[4-phenyl-1-[2-(trifluoromethoxy)ethyl]pyrrolidin-3-yl]urea
CID 118128871
1-[(4R)-1-[2-(methylamino)ethyl]-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 140947550
methyl 3-methoxy-2-[(4S)-3-phenyl-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]propanoate
CID 71041399
1-[(3S,4R)-4-(4-fluorophenyl)-1-[2-(methylamino)ethyl]pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118128538
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118129064
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71470654
1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118128564
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 118128560
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041078
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)urea
CID 71041240

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
The IUPAC name of 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea (CID 118128926) is 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea.
What is the SMILES notation for 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
The canonical SMILES for 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea is COCCN1C[C@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCCC3)[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
The InChIKey is ZSASIQWGVLBATF-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-34-17-16-31-18-23(20-10-4-2-5-11-20)25(19-31)28-27(33)29-26-22-14-8-9-15-24(22)30-32(26)21-12-6-3-7-13-21/h2-7,10-13,23,25H,8-9,14-19H2,1H3,(H2,28,29,33)/t23-,25+/m1/s1.
What are the key properties of 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea?
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea has a molecular weight of 459.59 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea is sourced from PubChem (CID 118128926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).