N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H25F3N4O3 — CID 86303214

IUPACN-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC[C@H]4CC4(F)F)c3F)C2)cc1
InChIInChI=1S/C22H25F3N4O3/c1-13(28-14(2)30)15-3-5-17(6-4-15)32-18-7-8-29(10-18)20-19(23)21(27-12-26-20)31-11-16-9-22(16,24)25/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,28,30)/t13-,16+,18+/m0/s1
InChIKeyWKJSCSICSNWAQQ-FDQGKXFDSA-N
MW450.46 g/mol
LogP3.50
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303214) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303214
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC[C@H]4CC4(F)F)c3F)C2)cc1
InChIInChI=1S/C22H25F3N4O3/c1-13(28-14(2)30)15-3-5-17(6-4-15)32-18-7-8-29(10-18)20-19(23)21(27-12-26-20)31-11-16-9-22(16,24)25/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,28,30)/t13-,16+,18+/m0/s1
InChIKeyWKJSCSICSNWAQQ-FDQGKXFDSA-N
XLogP3.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303214) is N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OC[C@H]4CC4(F)F)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is WKJSCSICSNWAQQ-FDQGKXFDSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-13(28-14(2)30)15-3-5-17(6-4-15)32-18-7-8-29(10-18)20-19(23)21(27-12-26-20)31-11-16-9-22(16,24)25/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,28,30)/t13-,16+,18+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 450.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[6-[[(1R)-2,2-difluorocyclopropyl]methoxy]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).