N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C23H27F2N3O3 — CID 91668600

IUPACN-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC4CC4(F)F)c3)C2)cc1
InChIInChI=1S/C23H27F2N3O3/c1-15(27-16(2)29)17-3-5-20(6-4-17)31-21-8-10-28(13-21)19-7-9-26-22(11-19)30-14-18-12-23(18,24)25/h3-7,9,11,15,18,21H,8,10,12-14H2,1-2H3,(H,27,29)/t15-,18?,21?/m0/s1
InChIKeyNYUDTEMDIGEGOT-SBGRQLAYSA-N
MW431.48 g/mol
LogP3.97
Rot. Bonds8

About N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668600) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668600
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC NameN-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC4CC4(F)F)c3)C2)cc1
InChIInChI=1S/C23H27F2N3O3/c1-15(27-16(2)29)17-3-5-20(6-4-17)31-21-8-10-28(13-21)19-7-9-26-22(11-19)30-14-18-12-23(18,24)25/h3-7,9,11,15,18,21H,8,10,12-14H2,1-2H3,(H,27,29)/t15-,18?,21?/m0/s1
InChIKeyNYUDTEMDIGEGOT-SBGRQLAYSA-N
XLogP3.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.97
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-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668600) is N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC4CC4(F)F)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is NYUDTEMDIGEGOT-SBGRQLAYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-15(27-16(2)29)17-3-5-20(6-4-17)31-21-8-10-28(13-21)19-7-9-26-22(11-19)30-14-18-12-23(18,24)25/h3-7,9,11,15,18,21H,8,10,12-14H2,1-2H3,(H,27,29)/t15-,18?,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 431.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).