(3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C22H22N4O3 — CID 120917525

IUPAC(3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1cc2c(cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)oc1ccccc12
InChIInChI=1S/C22H22N4O3/c1-26-12-13(9-24-26)16-10-23-11-17(16)22(27)25-18-8-20-15(7-21(18)28-2)14-5-3-4-6-19(14)29-20/h3-9,12,16-17,23H,10-11H2,1-2H3,(H,25,27)/t16-,17+/m1/s1
InChIKeyFWXKGJXCLGLKFO-SJORKVTESA-N
MW390.44 g/mol
LogP3.27
Rot. Bonds4

About (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120917525) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120917525
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCOc1cc2c(cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)oc1ccccc12
InChIInChI=1S/C22H22N4O3/c1-26-12-13(9-24-26)16-10-23-11-17(16)22(27)25-18-8-20-15(7-21(18)28-2)14-5-3-4-6-19(14)29-20/h3-9,12,16-17,23H,10-11H2,1-2H3,(H,25,27)/t16-,17+/m1/s1
InChIKeyFWXKGJXCLGLKFO-SJORKVTESA-N
XLogP3.27
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(2-methoxy-5-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917529
(3R,4S)-N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918124
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 120917142
(3R,4S)-N-[4-(carbamoylamino)-3-methoxyphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120931895
2-hydroxy-N-(2-methoxydibenzofuran-3-yl)cyclopentane-1-carboxamide
CID 110013791
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
(3R,4S)-N-(5-methyl-2-phenoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935673
(3R,4S)-N-[(2-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917687
(3R,4S)-N-(5-methoxy-2-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931057
(3R,4S)-N-(2-ethoxy-5-methoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931055
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120917525) is (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is COc1cc2c(cc1NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)oc1ccccc12.
What is the InChIKey of (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is FWXKGJXCLGLKFO-SJORKVTESA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26-12-13(9-24-26)16-10-23-11-17(16)22(27)25-18-8-20-15(7-21(18)28-2)14-5-3-4-6-19(14)29-20/h3-9,12,16-17,23H,10-11H2,1-2H3,(H,25,27)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-methoxydibenzofuran-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120917525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).