N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

C29H35N5O4 — CID 118878972

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cccc([C@H]2CC(O)CN2C(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
InChIInChI=1S/C29H35N5O4/c1-3-33-11-5-8-23(33)17-30-28(36)20-7-4-6-19(12-20)26-14-24(35)18-34(26)29(37)21-9-10-25(27(13-21)38-2)22-15-31-32-16-22/h4,6-7,9-10,12-13,15-16,23-24,26,35H,3,5,8,11,14,17-18H2,1-2H3,(H,30,36)(H,31,32)/t23-,24?,26+/m0/s1
InChIKeyLTDYXJYYKGBVFP-JNOFKKGSSA-N
MW517.63 g/mol
LogP3.25
Rot. Bonds8

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (PubChem CID 118878972) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
PubChem CID118878972
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1cccc([C@H]2CC(O)CN2C(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
InChIInChI=1S/C29H35N5O4/c1-3-33-11-5-8-23(33)17-30-28(36)20-7-4-6-19(12-20)26-14-24(35)18-34(26)29(37)21-9-10-25(27(13-21)38-2)22-15-31-32-16-22/h4,6-7,9-10,12-13,15-16,23-24,26,35H,3,5,8,11,14,17-18H2,1-2H3,(H,30,36)(H,31,32)/t23-,24?,26+/m0/s1
InChIKeyLTDYXJYYKGBVFP-JNOFKKGSSA-N
XLogP3.25
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 145021792
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 140802916
N-(cyclopropylmethyl)-3-[(2R,4R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-4-methylpyrrolidin-2-yl]benzamide
CID 118878915
3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid
CID 118879009
4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
CID 131917228
acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
CID 154909912
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118878845
[2-[3-(furan-3-yl)phenyl]pyrrolidin-1-yl]-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]methanone
CID 118878965
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(3-methylsulfonylphenyl)pyrrolidin-1-yl]methanone
CID 118878837
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)benzamide
CID 126428928
[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-[2-[3-[(1-methylpiperidin-4-yl)amino]phenyl]pyrrolidin-1-yl]methanone
CID 118878838
3-[(2R)-1-(4-bromo-3-methoxybenzoyl)-4-methylpyrrolidin-2-yl]-N-(cyclopropylmethyl)benzamide
CID 145021791

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (CID 118878972) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is CCN1CCC[C@H]1CNC(=O)c1cccc([C@H]2CC(O)CN2C(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The InChIKey is LTDYXJYYKGBVFP-JNOFKKGSSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-3-33-11-5-8-23(33)17-30-28(36)20-7-4-6-19(12-20)26-14-24(35)18-34(26)29(37)21-9-10-25(27(13-21)38-2)22-15-31-32-16-22/h4,6-7,9-10,12-13,15-16,23-24,26,35H,3,5,8,11,14,17-18H2,1-2H3,(H,30,36)(H,31,32)/t23-,24?,26+/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide has a molecular weight of 517.63 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-4-hydroxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 118878972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).