azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone

C27H29ClN4O5 — CID 66889762

IUPACazetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone
SMILESCOC[C@H](C)Oc1cc(C2=NC[C@H](C)O2)[nH]c1-c1cccc(Oc2ncc(C(=O)N3CCC3)cc2Cl)c1
InChIInChI=1S/C27H29ClN4O5/c1-16-13-29-26(36-16)22-12-23(35-17(2)15-34-3)24(31-22)18-6-4-7-20(10-18)37-25-21(28)11-19(14-30-25)27(33)32-8-5-9-32/h4,6-7,10-12,14,16-17,31H,5,8-9,13,15H2,1-3H3/t16-,17-/m0/s1
InChIKeyINYDVECXIWQJGH-IRXDYDNUSA-N
MW525.01 g/mol
LogP4.95
Rot. Bonds9

About azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone

azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone (PubChem CID 66889762) has the molecular formula C27H29ClN4O5 and a molecular weight of 525.01 g/mol. Its IUPAC name is azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone
PubChem CID66889762
Molecular FormulaC27H29ClN4O5
Molecular Weight525.01 g/mol
Exact Mass524.18
IUPAC Nameazetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone
SMILESCOC[C@H](C)Oc1cc(C2=NC[C@H](C)O2)[nH]c1-c1cccc(Oc2ncc(C(=O)N3CCC3)cc2Cl)c1
InChIInChI=1S/C27H29ClN4O5/c1-16-13-29-26(36-16)22-12-23(35-17(2)15-34-3)24(31-22)18-6-4-7-20(10-18)37-25-21(28)11-19(14-30-25)27(33)32-8-5-9-32/h4,6-7,10-12,14,16-17,31H,5,8-9,13,15H2,1-3H3/t16-,17-/m0/s1
InChIKeyINYDVECXIWQJGH-IRXDYDNUSA-N
XLogP4.95
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.01
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
CID 58065495
3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid
CID 67109186
methyl 5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyridine-2-carboxylate
CID 66682510
[5-[3-(1-fluoropropan-2-yloxy)-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 70867391
[5-chloro-6-(4-ethylphenoxy)-3-pyridinyl]-piperidin-1-ylmethanone
CID 55809533
azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
CID 141247681
(2S)-2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]propan-1-ol
CID 58065446
3-[2-(azetidine-1-carbonyl)pyrimidin-5-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 58180402
dimethyl 5-[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]oxy]benzene-1,3-dicarboxylate
CID 56584563
3-[4-(azetidine-1-carbonyl)-2-chlorophenoxy]-5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxybenzoic acid
CID 59346910
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone?
The IUPAC name of azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone (CID 66889762) is azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone.
What is the SMILES notation for azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone?
The canonical SMILES for azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone is COC[C@H](C)Oc1cc(C2=NC[C@H](C)O2)[nH]c1-c1cccc(Oc2ncc(C(=O)N3CCC3)cc2Cl)c1.
What is the InChIKey of azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone?
The InChIKey is INYDVECXIWQJGH-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H29ClN4O5/c1-16-13-29-26(36-16)22-12-23(35-17(2)15-34-3)24(31-22)18-6-4-7-20(10-18)37-25-21(28)11-19(14-30-25)27(33)32-8-5-9-32/h4,6-7,10-12,14,16-17,31H,5,8-9,13,15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone?
azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone has a molecular weight of 525.01 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[5-chloro-6-[3-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]-3-pyridinyl]methanone is sourced from PubChem (CID 66889762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).