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

C23H29FN4O3 — CID 91668680

IUPACN-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCOC1CN(c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)c2F)C1
InChIInChI=1S/C23H29FN4O3/c1-15(26-16(2)29)17-4-6-18(7-5-17)31-19-9-11-27(12-19)21-8-10-25-23(22(21)24)28-13-20(14-28)30-3/h4-8,10,15,19-20H,9,11-14H2,1-3H3,(H,26,29)/t15-,19+/m0/s1
InChIKeyYQSSEKRAGOHORW-HNAYVOBHSA-N
MW428.51 g/mol
LogP2.91
Rot. Bonds7

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

N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668680) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668680
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCOC1CN(c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)c2F)C1
InChIInChI=1S/C23H29FN4O3/c1-15(26-16(2)29)17-4-6-18(7-5-17)31-19-9-11-27(12-19)21-8-10-25-23(22(21)24)28-13-20(14-28)30-3/h4-8,10,15,19-20H,9,11-14H2,1-3H3,(H,26,29)/t15-,19+/m0/s1
InChIKeyYQSSEKRAGOHORW-HNAYVOBHSA-N
XLogP2.91
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668680) is N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is COC1CN(c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)c2F)C1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is YQSSEKRAGOHORW-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-15(26-16(2)29)17-4-6-18(7-5-17)31-19-9-11-27(12-19)21-8-10-25-23(22(21)24)28-13-20(14-28)30-3/h4-8,10,15,19-20H,9,11-14H2,1-3H3,(H,26,29)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 2.91, 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-[(3R)-1-[3-fluoro-2-(3-methoxyazetidin-1-yl)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).