[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone

C21H21F2N3O2 — CID 135098723

IUPAC[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)n1C(F)F
InChIInChI=1S/C21H21F2N3O2/c1-13-6-9-18(26(13)21(22)23)20(28)25-11-15(19(27)12-25)10-16-8-7-14-4-2-3-5-17(14)24-16/h2-9,15,19,21,27H,10-12H2,1H3/t15-,19-/m1/s1
InChIKeyRFFCPUKFCJXSQR-DNVCBOLYSA-N
MW385.41 g/mol
LogP3.42
Rot. Bonds4

About [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone

[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135098723) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID135098723
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)n1C(F)F
InChIInChI=1S/C21H21F2N3O2/c1-13-6-9-18(26(13)21(22)23)20(28)25-11-15(19(27)12-25)10-16-8-7-14-4-2-3-5-17(14)24-16/h2-9,15,19,21,27H,10-12H2,1H3/t15-,19-/m1/s1
InChIKeyRFFCPUKFCJXSQR-DNVCBOLYSA-N
XLogP3.42
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 155505920
(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134705147
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 155505876
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 155499230
2-(cyclopropylamino)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110284
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 155492509
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methanone
CID 135117582
formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
CID 154918863
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 134700993
[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
CID 155492449
N,N-diethyl-2-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]acetamide
CID 135094368
(3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
CID 155502099

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 135098723) is [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2C[C@@H](Cc3ccc4ccccc4n3)[C@H](O)C2)n1C(F)F.
What is the InChIKey of [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RFFCPUKFCJXSQR-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-13-6-9-18(26(13)21(22)23)20(28)25-11-15(19(27)12-25)10-16-8-7-14-4-2-3-5-17(14)24-16/h2-9,15,19,21,27H,10-12H2,1H3/t15-,19-/m1/s1.
What are the key properties of [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 385.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135098723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).