N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H29F2N3O3 — CID 91668662

IUPACN-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cc(OCC4CC4(F)F)ncc3C)C2)cc1
InChIInChI=1S/C24H29F2N3O3/c1-15-12-27-23(31-14-19-11-24(19,25)26)10-22(15)29-9-8-21(13-29)32-20-6-4-18(5-7-20)16(2)28-17(3)30/h4-7,10,12,16,19,21H,8-9,11,13-14H2,1-3H3,(H,28,30)/t16-,19?,21?/m0/s1
InChIKeyRUYOJCHKNFRHAJ-YQHFOJDRSA-N
MW445.51 g/mol
LogP4.28
Rot. Bonds8

About N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668662) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668662
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC NameN-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cc(OCC4CC4(F)F)ncc3C)C2)cc1
InChIInChI=1S/C24H29F2N3O3/c1-15-12-27-23(31-14-19-11-24(19,25)26)10-22(15)29-9-8-21(13-29)32-20-6-4-18(5-7-20)16(2)28-17(3)30/h4-7,10,12,16,19,21H,8-9,11,13-14H2,1-3H3,(H,28,30)/t16-,19?,21?/m0/s1
InChIKeyRUYOJCHKNFRHAJ-YQHFOJDRSA-N
XLogP4.28
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.28
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]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668662) is N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3cc(OCC4CC4(F)F)ncc3C)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is RUYOJCHKNFRHAJ-YQHFOJDRSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-15-12-27-23(31-14-19-11-24(19,25)26)10-22(15)29-9-8-21(13-29)32-20-6-4-18(5-7-20)16(2)28-17(3)30/h4-7,10,12,16,19,21H,8-9,11,13-14H2,1-3H3,(H,28,30)/t16-,19?,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 445.51 g/mol, XLogP of 4.28, 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]-5-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).