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

C26H30FN5O2 — CID 71015519

IUPAC1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C26H30FN5O2/c1-34-14-13-31-16-22(18-7-5-8-19(27)15-18)24(17-31)28-26(33)29-25-21-11-6-12-23(21)30-32(25)20-9-3-2-4-10-20/h2-5,7-10,15,22,24H,6,11-14,16-17H2,1H3,(H2,28,29,33)/t22-,24+/m0/s1
InChIKeyBTCDBIASFXDZKS-LADGPHEKSA-N
MW463.56 g/mol
LogP3.74
Rot. Bonds7

About 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

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 (PubChem CID 71015519) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
PubChem CID71015519
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name1-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C26H30FN5O2/c1-34-14-13-31-16-22(18-7-5-8-19(27)15-18)24(17-31)28-26(33)29-25-21-11-6-12-23(21)30-32(25)20-9-3-2-4-10-20/h2-5,7-10,15,22,24H,6,11-14,16-17H2,1H3,(H2,28,29,33)/t22-,24+/m0/s1
InChIKeyBTCDBIASFXDZKS-LADGPHEKSA-N
XLogP3.74
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 118128926
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 71471061
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
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
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-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502
1-[(4R)-4-(3-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)urea
CID 118148460
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
1-[4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl)-1-phenylpyrazol-5-yl]urea
CID 146550168
1-[3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 146550259
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041078

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of 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?
The InChIKey is BTCDBIASFXDZKS-LADGPHEKSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-34-14-13-31-16-22(18-7-5-8-19(27)15-18)24(17-31)28-26(33)29-25-21-11-6-12-23(21)30-32(25)20-9-3-2-4-10-20/h2-5,7-10,15,22,24H,6,11-14,16-17H2,1H3,(H2,28,29,33)/t22-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.56 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71015519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).