N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H27FN6O3 — CID 91825204

IUPACN-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCc5nocc5C4)c3F)C2)cc1
InChIInChI=1S/C24H27FN6O3/c1-15(28-16(2)32)17-3-5-19(6-4-17)34-20-7-9-31(12-20)24-22(25)23(26-14-27-24)30-10-8-21-18(11-30)13-33-29-21/h3-6,13-15,20H,7-12H2,1-2H3,(H,28,32)/t15-,20+/m0/s1
InChIKeyDRKNVLACHXBXIM-MGPUTAFESA-N
MW466.52 g/mol
LogP3.02
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825204) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91825204
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCc5nocc5C4)c3F)C2)cc1
InChIInChI=1S/C24H27FN6O3/c1-15(28-16(2)32)17-3-5-19(6-4-17)34-20-7-9-31(12-20)24-22(25)23(26-14-27-24)30-10-8-21-18(11-30)13-33-29-21/h3-6,13-15,20H,7-12H2,1-2H3,(H,28,32)/t15-,20+/m0/s1
InChIKeyDRKNVLACHXBXIM-MGPUTAFESA-N
XLogP3.02
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825204) is N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCc5nocc5C4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is DRKNVLACHXBXIM-MGPUTAFESA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-15(28-16(2)32)17-3-5-19(6-4-17)34-20-7-9-31(12-20)24-22(25)23(26-14-27-24)30-10-8-21-18(11-30)13-33-29-21/h3-6,13-15,20H,7-12H2,1-2H3,(H,28,32)/t15-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 466.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[6-(6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).