N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H27ClN4O2 — CID 91668702

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC4)c3Cl)C2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-15(25-16(2)28)17-4-6-18(7-5-17)29-19-9-13-27(14-19)20-8-10-24-22(21(20)23)26-11-3-12-26/h4-8,10,15,19H,3,9,11-14H2,1-2H3,(H,25,28)/t15-,19+/m0/s1
InChIKeyMLRDQJYAPDTSBN-HNAYVOBHSA-N
MW414.94 g/mol
LogP3.80
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668702) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668702
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC4)c3Cl)C2)cc1
InChIInChI=1S/C22H27ClN4O2/c1-15(25-16(2)28)17-4-6-18(7-5-17)29-19-9-13-27(14-19)20-8-10-24-22(21(20)23)26-11-3-12-26/h4-8,10,15,19H,3,9,11-14H2,1-2H3,(H,25,28)/t15-,19+/m0/s1
InChIKeyMLRDQJYAPDTSBN-HNAYVOBHSA-N
XLogP3.80
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668702) is N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC4)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is MLRDQJYAPDTSBN-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-15(25-16(2)28)17-4-6-18(7-5-17)29-19-9-13-27(14-19)20-8-10-24-22(21(20)23)26-11-3-12-26/h4-8,10,15,19H,3,9,11-14H2,1-2H3,(H,25,28)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 414.94 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).