(3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide

C28H33N3O3S — CID 134279730

IUPAC(3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCC1)C(O)c1ccc(OC2CC2)cc1)[C@@H]1CCN(c2ccc3ccsc3c2)C1
InChIInChI=1S/C28H33N3O3S/c32-27(20-3-6-23(7-4-20)34-24-8-9-24)25(18-30-12-1-13-30)29-28(33)21-10-14-31(17-21)22-5-2-19-11-15-35-26(19)16-22/h2-7,11,15-16,21,24-25,27,32H,1,8-10,12-14,17-18H2,(H,29,33)/t21-,25?,27?/m1/s1
InChIKeyJJYKMQBQRNUWQS-KYDWWNIQSA-N
MW491.66 g/mol
LogP4.19
Rot. Bonds9

About (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide

(3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide (PubChem CID 134279730) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide
PubChem CID134279730
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name(3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide
SMILESO=C(NC(CN1CCC1)C(O)c1ccc(OC2CC2)cc1)[C@@H]1CCN(c2ccc3ccsc3c2)C1
InChIInChI=1S/C28H33N3O3S/c32-27(20-3-6-23(7-4-20)34-24-8-9-24)25(18-30-12-1-13-30)29-28(33)21-10-14-31(17-21)22-5-2-19-11-15-35-26(19)16-22/h2-7,11,15-16,21,24-25,27,32H,1,8-10,12-14,17-18H2,(H,29,33)/t21-,25?,27?/m1/s1
InChIKeyJJYKMQBQRNUWQS-KYDWWNIQSA-N
XLogP4.19
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R)-2-amino-1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;(3R)-1-(1-benzothiophen-6-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide;(3R)-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxylic acid;methane;molecular hydrogen
CID 160529291
1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123192305
(3R)-1-(2-chloro-1-benzothiophen-6-yl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 118058267
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-naphthalen-2-ylpyrrolidine-3-carboxamide
CID 118058077
N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 123385678
1-(4-chlorophenyl)-N-[1-(4-cyclopropyloxy-3-fluorophenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123435780
2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 134288626
N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxamide
CID 122555710
1-(6-cyclopropyloxy-3-pyridinyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123868072
(3R)-N-[(1R,2R)-1-(3-chloro-4-cyclobutyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-1-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 118058514
1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 122555669
(3R)-N-[1-(4-cyclopropyloxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-1-(6-fluoronaphthalen-2-yl)pyrrolidine-3-carboxamide
CID 134288473

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide (CID 134279730) is (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide is O=C(NC(CN1CCC1)C(O)c1ccc(OC2CC2)cc1)[C@@H]1CCN(c2ccc3ccsc3c2)C1.
What is the InChIKey of (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide?
The InChIKey is JJYKMQBQRNUWQS-KYDWWNIQSA-N. The full InChI is InChI=1S/C28H33N3O3S/c32-27(20-3-6-23(7-4-20)34-24-8-9-24)25(18-30-12-1-13-30)29-28(33)21-10-14-31(17-21)22-5-2-19-11-15-35-26(19)16-22/h2-7,11,15-16,21,24-25,27,32H,1,8-10,12-14,17-18H2,(H,29,33)/t21-,25?,27?/m1/s1.
What are the key properties of (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide?
(3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(azetidin-1-yl)-1-(4-cyclopropyloxyphenyl)-1-hydroxypropan-2-yl]-1-(1-benzothiophen-6-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134279730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).