(2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C58H64FN11O7 — CID 155402106

IUPAC(2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc1ccc(-c2ccccc2F)cc1)c1cc(OC2CCC(N3CCC(c4cnc(N5C6CCC5CN(c5c[nH]c7nnc(-c8ccccc8O)cc57)C6)nc4)CC3)CC2)no1
InChIInChI=1S/C58H64FN11O7/c1-34(2)54(57(74)69-33-41(71)25-49(69)56(73)66-76-43-17-11-36(12-18-43)44-7-3-5-9-47(44)59)52-27-53(65-77-52)75-42-19-15-38(16-20-42)67-23-21-35(22-24-67)37-28-61-58(62-29-37)70-39-13-14-40(70)32-68(31-39)50-30-60-55-46(50)26-48(63-64-55)45-8-4-6-10-51(45)72/h3-12,17-18,26-30,34-35,38-42,49,54,71-72H,13-16,19-25,31-33H2,1-2H3,(H,60,64)(H,66,73)/t38?,39?,40?,41-,42?,49+,54-/m1/s1
InChIKeyMNRCBSKFORRQIL-RAAUYDGMSA-N
MW1046.22 g/mol
LogP8.15
Rot. Bonds14

About (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 155402106) has the molecular formula C58H64FN11O7 and a molecular weight of 1046.22 g/mol. Its IUPAC name is (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID155402106
Molecular FormulaC58H64FN11O7
Molecular Weight1046.22 g/mol
Exact Mass1045.50
IUPAC Name(2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc1ccc(-c2ccccc2F)cc1)c1cc(OC2CCC(N3CCC(c4cnc(N5C6CCC5CN(c5c[nH]c7nnc(-c8ccccc8O)cc57)C6)nc4)CC3)CC2)no1
InChIInChI=1S/C58H64FN11O7/c1-34(2)54(57(74)69-33-41(71)25-49(69)56(73)66-76-43-17-11-36(12-18-43)44-7-3-5-9-47(44)59)52-27-53(65-77-52)75-42-19-15-38(16-20-42)67-23-21-35(22-24-67)37-28-61-58(62-29-37)70-39-13-14-40(70)32-68(31-39)50-30-60-55-46(50)26-48(63-64-55)45-8-4-6-10-51(45)72/h3-12,17-18,26-30,34-35,38-42,49,54,71-72H,13-16,19-25,31-33H2,1-2H3,(H,60,64)(H,66,73)/t38?,39?,40?,41-,42?,49+,54-/m1/s1
InChIKeyMNRCBSKFORRQIL-RAAUYDGMSA-N
XLogP8.15
TPSA211.43 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.22
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 155402106) is (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NOc1ccc(-c2ccccc2F)cc1)c1cc(OC2CCC(N3CCC(c4cnc(N5C6CCC5CN(c5c[nH]c7nnc(-c8ccccc8O)cc57)C6)nc4)CC3)CC2)no1.
What is the InChIKey of (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MNRCBSKFORRQIL-RAAUYDGMSA-N. The full InChI is InChI=1S/C58H64FN11O7/c1-34(2)54(57(74)69-33-41(71)25-49(69)56(73)66-76-43-17-11-36(12-18-43)44-7-3-5-9-47(44)59)52-27-53(65-77-52)75-42-19-15-38(16-20-42)67-23-21-35(22-24-67)37-28-61-58(62-29-37)70-39-13-14-40(70)32-68(31-39)50-30-60-55-46(50)26-48(63-64-55)45-8-4-6-10-51(45)72/h3-12,17-18,26-30,34-35,38-42,49,54,71-72H,13-16,19-25,31-33H2,1-2H3,(H,60,64)(H,66,73)/t38?,39?,40?,41-,42?,49+,54-/m1/s1.
What are the key properties of (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1046.22 g/mol, XLogP of 8.15, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[4-(2-fluorophenyl)phenoxy]-4-hydroxy-1-[(2R)-2-[3-[4-[4-[2-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-5-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexyl]oxy-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155402106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).