(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride

C21H25Cl2N5O — CID 120940718

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCc1ccc(-c2ccncc2)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C21H23N5O.2ClH/c1-14-3-4-16(15-5-7-22-8-6-15)9-20(14)25-21(27)19-12-23-11-18(19)17-10-24-26(2)13-17;;/h3-10,13,18-19,23H,11-12H2,1-2H3,(H,25,27);2*1H/t18-,19+;;/m1../s1
InChIKeyIMUIOIHSSRMQGW-QNCHGCKQSA-N
MW434.37 g/mol
LogP3.58
Rot. Bonds4

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120940718) has the molecular formula C21H25Cl2N5O and a molecular weight of 434.37 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120940718
Molecular FormulaC21H25Cl2N5O
Molecular Weight434.37 g/mol
Exact Mass433.14
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCc1ccc(-c2ccncc2)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl
InChIInChI=1S/C21H23N5O.2ClH/c1-14-3-4-16(15-5-7-22-8-6-15)9-20(14)25-21(27)19-12-23-11-18(19)17-10-24-26(2)13-17;;/h3-10,13,18-19,23H,11-12H2,1-2H3,(H,25,27);2*1H/t18-,19+;;/m1../s1
InChIKeyIMUIOIHSSRMQGW-QNCHGCKQSA-N
XLogP3.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921725
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 120942144
(3R,4S)-N-[3-(methanesulfonamido)-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922524
(3R,4S)-N-[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936708
(3R,4S)-N-(4-methyl-1H-indazol-7-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928515
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
(3R,4S)-N-(4-methyl-3-nitrophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917039
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940223
(3R,4S)-N-(4-ethoxy-2-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926499
(3R,4S)-N-[4-(cyclopentylcarbamoyl)-2-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928252
(3R,4S)-N-[2-[(dimethylamino)methyl]-4-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120941891
(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)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride (CID 120940718) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride is Cc1ccc(-c2ccncc2)cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.Cl.Cl.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is IMUIOIHSSRMQGW-QNCHGCKQSA-N. The full InChI is InChI=1S/C21H23N5O.2ClH/c1-14-3-4-16(15-5-7-22-8-6-15)9-20(14)25-21(27)19-12-23-11-18(19)17-10-24-26(2)13-17;;/h3-10,13,18-19,23H,11-12H2,1-2H3,(H,25,27);2*1H/t18-,19+;;/m1../s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 434.37 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120940718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).