[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone

C24H21FN4O2 — CID 155492085

IUPAC[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccccc1F)N1C[C@@H](Cc2ccnc3ccccc23)[C@@H](O)C1
InChIInChI=1S/C24H21FN4O2/c25-20-7-3-1-6-18(20)23-19(12-27-28-23)24(31)29-13-16(22(30)14-29)11-15-9-10-26-21-8-4-2-5-17(15)21/h1-10,12,16,22,30H,11,13-14H2,(H,27,28)/t16-,22+/m1/s1
InChIKeyMHBVHDTWHMQVMB-ZHRRBRCNSA-N
MW416.46 g/mol
LogP3.44
Rot. Bonds4

About [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone

[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 155492085) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID155492085
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccccc1F)N1C[C@@H](Cc2ccnc3ccccc23)[C@@H](O)C1
InChIInChI=1S/C24H21FN4O2/c25-20-7-3-1-6-18(20)23-19(12-27-28-23)24(31)29-13-16(22(30)14-29)11-15-9-10-26-21-8-4-2-5-17(15)21/h1-10,12,16,22,30H,11,13-14H2,(H,27,28)/t16-,22+/m1/s1
InChIKeyMHBVHDTWHMQVMB-ZHRRBRCNSA-N
XLogP3.44
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1H-indazol-3-yl)methanone
CID 155496773
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 135095275
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 120658572
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 155505985
cyclopentyl-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134708862
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 135098041
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 135118508
(4-aminopiperidin-1-yl)-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 119375415
(2,4-dimethyl-1,3-thiazol-5-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707297
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491506
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119562475
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 135107597

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone (CID 155492085) is [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cn[nH]c1-c1ccccc1F)N1C[C@@H](Cc2ccnc3ccccc23)[C@@H](O)C1.
What is the InChIKey of [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MHBVHDTWHMQVMB-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H21FN4O2/c25-20-7-3-1-6-18(20)23-19(12-27-28-23)24(31)29-13-16(22(30)14-29)11-15-9-10-26-21-8-4-2-5-17(15)21/h1-10,12,16,22,30H,11,13-14H2,(H,27,28)/t16-,22+/m1/s1.
What are the key properties of [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone?
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 416.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155492085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).