N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide

C23H27F2N3O3 — CID 91668796

IUPACN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
SMILESC[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C23H27F2N3O3/c1-15(27-23(29)22(24)25)17-4-6-19(7-5-17)31-20-9-11-28(13-20)18-8-10-26-21(12-18)30-14-16-2-3-16/h4-8,10,12,15-16,20,22H,2-3,9,11,13-14H2,1H3,(H,27,29)/t15-,20?/m0/s1
InChIKeyGEDLIQQLOGAIBY-OOJLDXBWSA-N
MW431.48 g/mol
LogP3.97
Rot. Bonds9

About N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide

N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide (PubChem CID 91668796) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
PubChem CID91668796
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC NameN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide
SMILESC[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C23H27F2N3O3/c1-15(27-23(29)22(24)25)17-4-6-19(7-5-17)31-20-9-11-28(13-20)18-8-10-26-21(12-18)30-14-16-2-3-16/h4-8,10,12,15-16,20,22H,2-3,9,11,13-14H2,1H3,(H,27,29)/t15-,20?/m0/s1
InChIKeyGEDLIQQLOGAIBY-OOJLDXBWSA-N
XLogP3.97
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
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-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide (CID 91668796) is N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide is C[C@H](NC(=O)C(F)F)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?
The InChIKey is GEDLIQQLOGAIBY-OOJLDXBWSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-15(27-23(29)22(24)25)17-4-6-19(7-5-17)31-20-9-11-28(13-20)18-8-10-26-21(12-18)30-14-16-2-3-16/h4-8,10,12,15-16,20,22H,2-3,9,11,13-14H2,1H3,(H,27,29)/t15-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide?
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide has a molecular weight of 431.48 g/mol, XLogP of 3.97, 9 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-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2,2-difluoroacetamide is sourced from PubChem (CID 91668796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).