N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H29F2N3O3 — CID 123649257

IUPACN-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(OC2CCN(C3=CCC=CC(OCC4CC4(F)F)=N3)C2)cc1
InChIInChI=1S/C24H29F2N3O3/c1-16(27-17(2)30)18-7-9-20(10-8-18)32-21-11-12-29(14-21)22-5-3-4-6-23(28-22)31-15-19-13-24(19,25)26/h4-10,16,19,21H,3,11-15H2,1-2H3,(H,27,30)
InChIKeyWEKXHNJCYNICRD-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.21
Rot. Bonds7

About N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 123649257) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID123649257
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC NameN-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(OC2CCN(C3=CCC=CC(OCC4CC4(F)F)=N3)C2)cc1
InChIInChI=1S/C24H29F2N3O3/c1-16(27-17(2)30)18-7-9-20(10-8-18)32-21-11-12-29(14-21)22-5-3-4-6-23(28-22)31-15-19-13-24(19,25)26/h4-10,16,19,21H,3,11-15H2,1-2H3,(H,27,30)
InChIKeyWEKXHNJCYNICRD-UHFFFAOYSA-N
XLogP4.21
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123718547
N-[1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-methoxyphenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123166768
N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
CID 91668778
1-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methylurea
CID 91668860
N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 163549545
N-[(1S)-1-[4-[1-[5-[[(1R)-2,2-difluorocyclopropyl]methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropanecarboxamide
CID 90315502
4-acetamido-N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]piperidine-1-carboxamide
CID 91668851
N-[(1S)-1-[4-[1-[5-(3,3,3-trifluoropropoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668610
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824921
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91825223
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)-3-fluoro-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668951

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 123649257) is N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(OC2CCN(C3=CCC=CC(OCC4CC4(F)F)=N3)C2)cc1.
What is the InChIKey of N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is WEKXHNJCYNICRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-16(27-17(2)30)18-7-9-20(10-8-18)32-21-11-12-29(14-21)22-5-3-4-6-23(28-22)31-15-19-13-24(19,25)26/h4-10,16,19,21H,3,11-15H2,1-2H3,(H,27,30).
What are the key properties of N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 445.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-[7-[(2,2-difluorocyclopropyl)methoxy]-4H-azepin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 123649257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).