(2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

C34H47FN8O5 — CID 166965918

IUPAC(2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(CCOc3cc([C@H](C(=O)N4CC[C@@H](O)C4)C(C)C)on3)CC2F)CC1
InChIInChI=1S/C34H47FN8O5/c1-22(2)32(34(46)43-11-8-23(44)20-43)30-19-31(39-48-30)47-17-16-40-10-9-27(25(35)21-40)41-12-14-42(15-13-41)28-18-26(37-38-33(28)36-3)24-6-4-5-7-29(24)45/h4-7,18-19,22-23,25,27,32,44-45H,8-17,20-21H2,1-3H3,(H,36,38)/t23-,25?,27?,32-/m1/s1
InChIKeyDFCQIBRMFKWMTN-XJHIDCGUSA-N
MW666.80 g/mol
LogP2.83
Rot. Bonds11

About (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one

(2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 166965918) has the molecular formula C34H47FN8O5 and a molecular weight of 666.80 g/mol. Its IUPAC name is (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID166965918
Molecular FormulaC34H47FN8O5
Molecular Weight666.80 g/mol
Exact Mass666.37
IUPAC Name(2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(CCOc3cc([C@H](C(=O)N4CC[C@@H](O)C4)C(C)C)on3)CC2F)CC1
InChIInChI=1S/C34H47FN8O5/c1-22(2)32(34(46)43-11-8-23(44)20-43)30-19-31(39-48-30)47-17-16-40-10-9-27(25(35)21-40)41-12-14-42(15-13-41)28-18-26(37-38-33(28)36-3)24-6-4-5-7-29(24)45/h4-7,18-19,22-23,25,27,32,44-45H,8-17,20-21H2,1-3H3,(H,36,38)/t23-,25?,27?,32-/m1/s1
InChIKeyDFCQIBRMFKWMTN-XJHIDCGUSA-N
XLogP2.83
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one (CID 166965918) is (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is CNc1nnc(-c2ccccc2O)cc1N1CCN(C2CCN(CCOc3cc([C@H](C(=O)N4CC[C@@H](O)C4)C(C)C)on3)CC2F)CC1.
What is the InChIKey of (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is DFCQIBRMFKWMTN-XJHIDCGUSA-N. The full InChI is InChI=1S/C34H47FN8O5/c1-22(2)32(34(46)43-11-8-23(44)20-43)30-19-31(39-48-30)47-17-16-40-10-9-27(25(35)21-40)41-12-14-42(15-13-41)28-18-26(37-38-33(28)36-3)24-6-4-5-7-29(24)45/h4-7,18-19,22-23,25,27,32,44-45H,8-17,20-21H2,1-3H3,(H,36,38)/t23-,25?,27?,32-/m1/s1.
What are the key properties of (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one?
(2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 666.80 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[2-[3-fluoro-4-[4-[6-(2-hydroxyphenyl)-3-(methylamino)pyridazin-4-yl]piperazin-1-yl]piperidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 166965918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).