1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone

C22H25F2N3O2 — CID 147241267

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
SMILESN[C@H]1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)C1
InChIInChI=1S/C22H25F2N3O2/c23-15-8-18(22(19(24)9-15)29-13-14-4-2-1-3-5-14)17-10-20(17)26-11-21(28)27-7-6-16(25)12-27/h1-5,8-9,16-17,20,26H,6-7,10-13,25H2/t16-,17?,20?/m0/s1
InChIKeyCKUYVNUTAMQXJN-VXESANQCSA-N
MW401.46 g/mol
LogP2.55
Rot. Bonds7

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone

1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone (PubChem CID 147241267) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
PubChem CID147241267
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone
SMILESN[C@H]1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)C1
InChIInChI=1S/C22H25F2N3O2/c23-15-8-18(22(19(24)9-15)29-13-14-4-2-1-3-5-14)17-10-20(17)26-11-21(28)27-7-6-16(25)12-27/h1-5,8-9,16-17,20,26H,6-7,10-13,25H2/t16-,17?,20?/m0/s1
InChIKeyCKUYVNUTAMQXJN-VXESANQCSA-N
XLogP2.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone (CID 147241267) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone is N[C@H]1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone?
The InChIKey is CKUYVNUTAMQXJN-VXESANQCSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c23-15-8-18(22(19(24)9-15)29-13-14-4-2-1-3-5-14)17-10-20(17)26-11-21(28)27-7-6-16(25)12-27/h1-5,8-9,16-17,20,26H,6-7,10-13,25H2/t16-,17?,20?/m0/s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone?
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone has a molecular weight of 401.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-[[2-(3,5-difluoro-2-phenylmethoxyphenyl)cyclopropyl]amino]ethanone is sourced from PubChem (CID 147241267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).