(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride

C20H23Cl2N5O2 — CID 120940223

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cnccc2Oc2ccccc2)cn1
InChIInChI=1S/C20H21N5O2.2ClH/c1-25-13-14(9-23-25)16-10-22-11-17(16)20(26)24-18-12-21-8-7-19(18)27-15-5-3-2-4-6-15;;/h2-9,12-13,16-17,22H,10-11H2,1H3,(H,24,26);2*1H/t16-,17+;;/m1../s1
InChIKeyYXLRHBCLQVMEQK-LWPKXAGOSA-N
MW436.34 g/mol
LogP3.39
Rot. Bonds5

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 120940223) has the molecular formula C20H23Cl2N5O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID120940223
Molecular FormulaC20H23Cl2N5O2
Molecular Weight436.34 g/mol
Exact Mass435.12
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cnccc2Oc2ccccc2)cn1
InChIInChI=1S/C20H21N5O2.2ClH/c1-25-13-14(9-23-25)16-10-22-11-17(16)20(26)24-18-12-21-8-7-19(18)27-15-5-3-2-4-6-15;;/h2-9,12-13,16-17,22H,10-11H2,1H3,(H,24,26);2*1H/t16-,17+;;/m1../s1
InChIKeyYXLRHBCLQVMEQK-LWPKXAGOSA-N
XLogP3.39
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(5-methyl-2-phenoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935673
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-N-(2-cyclopentyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926136
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 120917621
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120920283
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921427
(3R,4S)-N-(2-imidazol-1-ylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120938805
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940718
(3R,4S)-N-[2-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929059
(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120931895
(3R,4S)-N-(2-acetamido-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922496
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-quinolin-5-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 120937850

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride (CID 120940223) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride is Cl.Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cnccc2Oc2ccccc2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is YXLRHBCLQVMEQK-LWPKXAGOSA-N. The full InChI is InChI=1S/C20H21N5O2.2ClH/c1-25-13-14(9-23-25)16-10-22-11-17(16)20(26)24-18-12-21-8-7-19(18)27-15-5-3-2-4-6-15;;/h2-9,12-13,16-17,22H,10-11H2,1H3,(H,24,26);2*1H/t16-,17+;;/m1../s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 436.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-phenoxy-3-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120940223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).