N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H30FN5O3 — CID 91825268

IUPACN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4C[C@@H]5CC[C@@H](C4)O5)c3F)C2)cc1
InChIInChI=1S/C24H30FN5O3/c1-15(28-16(2)31)17-3-5-18(6-4-17)32-21-9-10-29(11-21)23-22(25)24(27-14-26-23)30-12-19-7-8-20(13-30)33-19/h3-6,14-15,19-21H,7-13H2,1-2H3,(H,28,31)/t15-,19-,20-,21+/m0/s1
InChIKeyYKNQLSNJGWXAFI-FCRQHZQGSA-N
MW455.53 g/mol
LogP2.84
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825268) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91825268
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4C[C@@H]5CC[C@@H](C4)O5)c3F)C2)cc1
InChIInChI=1S/C24H30FN5O3/c1-15(28-16(2)31)17-3-5-18(6-4-17)32-21-9-10-29(11-21)23-22(25)24(27-14-26-23)30-12-19-7-8-20(13-30)33-19/h3-6,14-15,19-21H,7-13H2,1-2H3,(H,28,31)/t15-,19-,20-,21+/m0/s1
InChIKeyYKNQLSNJGWXAFI-FCRQHZQGSA-N
XLogP2.84
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489748
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
(4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542091
(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542092
(4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542191
N-[(1S)-1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 71620785
N-[1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 78136849
US9434719, 363 as TFA salt
CID 86269624
US9434719, 372 as TFA salt
CID 86269625
N-[(1S)-1-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303052
N-[(1S)-1-[4-[(3R)-1-[6-(cyclopropylmethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303053
N-[(1S)-1-[4-[(3R)-1-[6-(2,2-difluoroethoxy)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 86303210

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825268) is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4C[C@@H]5CC[C@@H](C4)O5)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is YKNQLSNJGWXAFI-FCRQHZQGSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-15(28-16(2)31)17-3-5-18(6-4-17)32-21-9-10-29(11-21)23-22(25)24(27-14-26-23)30-12-19-7-8-20(13-30)33-19/h3-6,14-15,19-21H,7-13H2,1-2H3,(H,28,31)/t15-,19-,20-,21+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 455.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-[(1S,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).