N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H29N3O4S — CID 91668654

IUPACN-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(C4(S(C)(=O)=O)CC4)n3)C2)cc1
InChIInChI=1S/C23H29N3O4S/c1-16(24-17(2)27)18-7-9-19(10-8-18)30-20-11-14-26(15-20)22-6-4-5-21(25-22)23(12-13-23)31(3,28)29/h4-10,16,20H,11-15H2,1-3H3,(H,24,27)/t16-,20?/m0/s1
InChIKeyDQVJSGCQILSRGN-DJZRFWRSSA-N
MW443.57 g/mol
LogP2.97
Rot. Bonds7

About N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668654) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668654
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(C4(S(C)(=O)=O)CC4)n3)C2)cc1
InChIInChI=1S/C23H29N3O4S/c1-16(24-17(2)27)18-7-9-19(10-8-18)30-20-11-14-26(15-20)22-6-4-5-21(25-22)23(12-13-23)31(3,28)29/h4-10,16,20H,11-15H2,1-3H3,(H,24,27)/t16-,20?/m0/s1
InChIKeyDQVJSGCQILSRGN-DJZRFWRSSA-N
XLogP2.97
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[4-[(3R)-1-(6-ethyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90315547
N-[(1S)-1-[4-[(3R)-1-(6-cyclopentyl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90315370
N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668969
N-[(1S)-1-[4-[(3R)-1-[6-(3-methylmorpholin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91669010
N-[(1S)-1-[4-[(3R)-1-[2-[benzyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825021
N-[1-[4-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 123222963
N-[(1S)-1-[4-[1-[5-(2-methylpropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668589
N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824921
2,2-dimethyl-N-[(1S)-1-[4-[1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 90301811
3-hydroxy-N-[(1S)-1-[4-[(3R)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 90315501
N-[(1S)-1-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668612
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668654) is N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cccc(C4(S(C)(=O)=O)CC4)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is DQVJSGCQILSRGN-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-16(24-17(2)27)18-7-9-19(10-8-18)30-20-11-14-26(15-20)22-6-4-5-21(25-22)23(12-13-23)31(3,28)29/h4-10,16,20H,11-15H2,1-3H3,(H,24,27)/t16-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 443.57 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[6-(1-methylsulfonylcyclopropyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).