[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride

C20H26ClFN4O — CID 120926114

IUPAC[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2Cc2cccc(F)c2)cn1
InChIInChI=1S/C20H25FN4O.ClH/c1-24-13-15(10-23-24)18-11-22-12-19(18)20(26)25-7-3-6-17(25)9-14-4-2-5-16(21)8-14;/h2,4-5,8,10,13,17-19,22H,3,6-7,9,11-12H2,1H3;1H/t17?,18-,19+;/m1./s1
InChIKeySYRFNDDEAGALGB-SBXJSTPUSA-N
MW392.91 g/mol
LogP2.52
Rot. Bonds4

About [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride

[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 120926114) has the molecular formula C20H26ClFN4O and a molecular weight of 392.91 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
PubChem CID120926114
Molecular FormulaC20H26ClFN4O
Molecular Weight392.91 g/mol
Exact Mass392.18
IUPAC Name[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2Cc2cccc(F)c2)cn1
InChIInChI=1S/C20H25FN4O.ClH/c1-24-13-15(10-23-24)18-11-22-12-19(18)20(26)25-7-3-6-17(25)9-14-4-2-5-16(21)8-14;/h2,4-5,8,10,13,17-19,22H,3,6-7,9,11-12H2,1H3;1H/t17?,18-,19+;/m1./s1
InChIKeySYRFNDDEAGALGB-SBXJSTPUSA-N
XLogP2.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191
(3R,4S)-N-cyclopentyl-N-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925133
[2-(cyclohexylmethyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120928740
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(2-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 120920591
[2-(3-methylphenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924039
[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-2-yl]methylurea
CID 120929984
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
(2-cyclohexylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924033
[4-(3-fluorobenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120922386
[2-(2-chlorophenyl)pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120924017
[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590778
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 136515250

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The IUPAC name of [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride (CID 120926114) is [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)N2CCCC2Cc2cccc(F)c2)cn1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
The InChIKey is SYRFNDDEAGALGB-SBXJSTPUSA-N. The full InChI is InChI=1S/C20H25FN4O.ClH/c1-24-13-15(10-23-24)18-11-22-12-19(18)20(26)25-7-3-6-17(25)9-14-4-2-5-16(21)8-14;/h2,4-5,8,10,13,17-19,22H,3,6-7,9,11-12H2,1H3;1H/t17?,18-,19+;/m1./s1.
What are the key properties of [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride?
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 392.91 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120926114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).