(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride

C26H30ClF2N3O4 — CID 175608307

IUPAC(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN1Cc2ccc(CNC(=O)[C@H]3CC(c4ccc(OC(F)F)c(OCC5CC5)c4)CN3)cc2C1=O.Cl
InChIInChI=1S/C26H29F2N3O4.ClH/c1-31-13-18-5-4-16(8-20(18)25(31)33)11-30-24(32)21-9-19(12-29-21)17-6-7-22(35-26(27)28)23(10-17)34-14-15-2-3-15;/h4-8,10,15,19,21,26,29H,2-3,9,11-14H2,1H3,(H,30,32);1H/t19?,21-;/m1./s1
InChIKeyRSPBHZGHTWKCLA-NDRRPSNQSA-N
MW521.99 g/mol
LogP3.85
Rot. Bonds9

About (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride

(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 175608307) has the molecular formula C26H30ClF2N3O4 and a molecular weight of 521.99 g/mol. Its IUPAC name is (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID175608307
Molecular FormulaC26H30ClF2N3O4
Molecular Weight521.99 g/mol
Exact Mass521.19
IUPAC Name(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN1Cc2ccc(CNC(=O)[C@H]3CC(c4ccc(OC(F)F)c(OCC5CC5)c4)CN3)cc2C1=O.Cl
InChIInChI=1S/C26H29F2N3O4.ClH/c1-31-13-18-5-4-16(8-20(18)25(31)33)11-30-24(32)21-9-19(12-29-21)17-6-7-22(35-26(27)28)23(10-17)34-14-15-2-3-15;/h4-8,10,15,19,21,26,29H,2-3,9,11-14H2,1H3,(H,30,32);1H/t19?,21-;/m1./s1
InChIKeyRSPBHZGHTWKCLA-NDRRPSNQSA-N
XLogP3.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.99
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613
(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride
CID 175188333
(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine
CID 157023324
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119285270
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
methyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)anilino]pyrrolidine-2-carboxylate
CID 175911274
6-[[[(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-fluoroacetyl)pyrrolidine-2-carbonyl]amino]methyl]-N,N-dimethylpyridine-2-carboxamide
CID 166820265
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidine-3-carboxamide
CID 119285299
2-chloro-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]acetamide
CID 166415823
1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 166820529
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 175608307) is (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride is CN1Cc2ccc(CNC(=O)[C@H]3CC(c4ccc(OC(F)F)c(OCC5CC5)c4)CN3)cc2C1=O.Cl.
What is the InChIKey of (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is RSPBHZGHTWKCLA-NDRRPSNQSA-N. The full InChI is InChI=1S/C26H29F2N3O4.ClH/c1-31-13-18-5-4-16(8-20(18)25(31)33)11-30-24(32)21-9-19(12-29-21)17-6-7-22(35-26(27)28)23(10-17)34-14-15-2-3-15;/h4-8,10,15,19,21,26,29H,2-3,9,11-14H2,1H3,(H,30,32);1H/t19?,21-;/m1./s1.
What are the key properties of (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 521.99 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[(2-methyl-3-oxo-1H-isoindol-5-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 175608307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).