(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C19H25ClF2N4O3 — CID 120923383

IUPAC(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(CN(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1OC(F)F.Cl
InChIInChI=1S/C19H24F2N4O3.ClH/c1-24(10-12-4-5-16(27-3)17(6-12)28-19(20)21)18(26)15-9-22-8-14(15)13-7-23-25(2)11-13;/h4-7,11,14-15,19,22H,8-10H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyIDGJNFQLVRJXBM-LIOBNPLQSA-N
MW430.88 g/mol
LogP2.41
Rot. Bonds7

About (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120923383) has the molecular formula C19H25ClF2N4O3 and a molecular weight of 430.88 g/mol. Its IUPAC name is (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120923383
Molecular FormulaC19H25ClF2N4O3
Molecular Weight430.88 g/mol
Exact Mass430.16
IUPAC Name(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCOc1ccc(CN(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1OC(F)F.Cl
InChIInChI=1S/C19H24F2N4O3.ClH/c1-24(10-12-4-5-16(27-3)17(6-12)28-19(20)21)18(26)15-9-22-8-14(15)13-7-23-25(2)11-13;/h4-7,11,14-15,19,22H,8-10H2,1-3H3;1H/t14-,15+;/m1./s1
InChIKeyIDGJNFQLVRJXBM-LIOBNPLQSA-N
XLogP2.41
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.88
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921464
(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923151
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119285874
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484
(3R,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925219
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120919349
(3R,4S)-N-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931713
(3R,4S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917857
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 120919350
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120942184

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120923383) is (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is COc1ccc(CN(C)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1OC(F)F.Cl.
What is the InChIKey of (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is IDGJNFQLVRJXBM-LIOBNPLQSA-N. The full InChI is InChI=1S/C19H24F2N4O3.ClH/c1-24(10-12-4-5-16(27-3)17(6-12)28-19(20)21)18(26)15-9-22-8-14(15)13-7-23-25(2)11-13;/h4-7,11,14-15,19,22H,8-10H2,1-3H3;1H/t14-,15+;/m1./s1.
What are the key properties of (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 430.88 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120923383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).