5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole

C50H48F3N8O8S2- — CID 156579467

IUPAC5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@H](CCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N(N6CC[C@@H](F)C6)S(=O)[O-])c5F)c4c3)cc2)C(=O)N2CC(O)CC2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)on1
InChIInChI=1S/C50H49F3N8O8S2/c1-27-19-43(69-58-27)37(50(65)60-25-35(62)21-42(60)49(64)57-28(2)30-6-8-32(9-7-30)47-29(3)56-26-70-47)5-4-18-68-36-12-10-31(11-13-36)33-20-38-39(23-55-48(38)54-22-33)46(63)44-40(52)14-15-41(45(44)53)61(71(66)67)59-17-16-34(51)24-59/h6-15,19-20,22-23,26,28,34-35,37,42,62H,4-5,16-18,21,24-25H2,1-3H3,(H,54,55)(H,57,64)(H,66,67)/p-1/t28-,34+,35?,37-,42?/m0/s1
InChIKeyDSDWONHNJJCVQJ-MZVLOKLCSA-M
MW1010.11 g/mol
LogP7.81
Rot. Bonds17

About 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole

5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole (PubChem CID 156579467) has the molecular formula C50H48F3N8O8S2- and a molecular weight of 1010.11 g/mol. Its IUPAC name is 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole
PubChem CID156579467
Molecular FormulaC50H48F3N8O8S2-
Molecular Weight1010.11 g/mol
Exact Mass1009.30
IUPAC Name5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@H](CCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N(N6CC[C@@H](F)C6)S(=O)[O-])c5F)c4c3)cc2)C(=O)N2CC(O)CC2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)on1
InChIInChI=1S/C50H49F3N8O8S2/c1-27-19-43(69-58-27)37(50(65)60-25-35(62)21-42(60)49(64)57-28(2)30-6-8-32(9-7-30)47-29(3)56-26-70-47)5-4-18-68-36-12-10-31(11-13-36)33-20-38-39(23-55-48(38)54-22-33)46(63)44-40(52)14-15-41(45(44)53)61(71(66)67)59-17-16-34(51)24-59/h6-15,19-20,22-23,26,28,34-35,37,42,62H,4-5,16-18,21,24-25H2,1-3H3,(H,54,55)(H,57,64)(H,66,67)/p-1/t28-,34+,35?,37-,42?/m0/s1
InChIKeyDSDWONHNJJCVQJ-MZVLOKLCSA-M
XLogP7.81
TPSA210.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.11
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole (CID 156579467) is 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole is Cc1cc([C@H](CCCOc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(N(N6CC[C@@H](F)C6)S(=O)[O-])c5F)c4c3)cc2)C(=O)N2CC(O)CC2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)on1.
What is the InChIKey of 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is DSDWONHNJJCVQJ-MZVLOKLCSA-M. The full InChI is InChI=1S/C50H49F3N8O8S2/c1-27-19-43(69-58-27)37(50(65)60-25-35(62)21-42(60)49(64)57-28(2)30-6-8-32(9-7-30)47-29(3)56-26-70-47)5-4-18-68-36-12-10-31(11-13-36)33-20-38-39(23-55-48(38)54-22-33)46(63)44-40(52)14-15-41(45(44)53)61(71(66)67)59-17-16-34(51)24-59/h6-15,19-20,22-23,26,28,34-35,37,42,62H,4-5,16-18,21,24-25H2,1-3H3,(H,54,55)(H,57,64)(H,66,67)/p-1/t28-,34+,35?,37-,42?/m0/s1.
What are the key properties of 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole?
5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 1010.11 g/mol, XLogP of 7.81, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-5-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]-1-[4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 156579467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).