(3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride

C18H21Cl2FN6O — CID 120939748

IUPAC(3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(-n3cccn3)c(F)c2)cn1
InChIInChI=1S/C18H19FN6O.2ClH/c1-24-11-12(8-22-24)14-9-20-10-15(14)18(26)23-13-3-4-17(16(19)7-13)25-6-2-5-21-25;;/h2-8,11,14-15,20H,9-10H2,1H3,(H,23,26);2*1H/t14-,15+;;/m1../s1
InChIKeyUUFLVROIIHZYFR-AMTWEWDESA-N
MW427.31 g/mol
LogP2.53
Rot. Bonds4

About (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride

(3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120939748) has the molecular formula C18H21Cl2FN6O and a molecular weight of 427.31 g/mol. Its IUPAC name is (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120939748
Molecular FormulaC18H21Cl2FN6O
Molecular Weight427.31 g/mol
Exact Mass426.11
IUPAC Name(3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(-n3cccn3)c(F)c2)cn1
InChIInChI=1S/C18H19FN6O.2ClH/c1-24-11-12(8-22-24)14-9-20-10-15(14)18(26)23-13-3-4-17(16(19)7-13)25-6-2-5-21-25;;/h2-8,11,14-15,20H,9-10H2,1H3,(H,23,26);2*1H/t14-,15+;;/m1../s1
InChIKeyUUFLVROIIHZYFR-AMTWEWDESA-N
XLogP2.53
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934228
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-[1-(2-fluorophenyl)pyrazol-4-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933951
(3R,4S)-N-(4-ethoxy-3-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120926806
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
(3R,4S)-N-(9H-fluoren-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120918242
(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922524
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-propylindol-6-yl)pyrrolidine-3-carboxamide
CID 120934285
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride (CID 120939748) is (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(-n3cccn3)c(F)c2)cn1.
What is the InChIKey of (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is UUFLVROIIHZYFR-AMTWEWDESA-N. The full InChI is InChI=1S/C18H19FN6O.2ClH/c1-24-11-12(8-22-24)14-9-20-10-15(14)18(26)23-13-3-4-17(16(19)7-13)25-6-2-5-21-25;;/h2-8,11,14-15,20H,9-10H2,1H3,(H,23,26);2*1H/t14-,15+;;/m1../s1.
What are the key properties of (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 427.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-fluoro-4-pyrazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120939748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).