tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate

C65H74FN11O9S — CID 176800194

About tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 176800194) has the molecular formula C65H74FN11O9S and a molecular weight of 1204.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 176800194
• Molecular Formula: C65H74FN11O9S
• Molecular Weight: 1204.44 g/mol
• Exact Mass: 1203.54
• IUPAC Name: tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N[C@H]6CCN(C(=O)OC(C)(C)C)C6)cc(OC6CCOCC6)nc45)cc3)nn2)cc1
• InChI: InChI=1S/C65H74FN11O9S/c1-35(2)59(63(81)76-30-44(79)24-54(76)62(80)70-53(32-78)41-14-16-42(17-15-41)61-37(4)67-34-87-61)77-31-52(73-74-77)40-10-8-38(9-11-40)33-84-60-57(56-36(3)49(66)26-51-48(56)28-68-72-51)46(39-12-13-39)25-47-50(27-55(71-58(47)60)85-45-19-22-83-23-20-45)69-43-18-21-75(29-43)64(82)86-65(5,6)7/h8-11,14-17,25-28,31,34-35,39,43-45,53-54,59,78-79H,12-13,18-24,29-30,32-33H2,1-7H3,(H,68,72)(H,69,71)(H,70,80)/t43-,44+,53-,54-,59-/m0/s1
• InChIKey: MUJXJXNVZSXCJP-BBQLYVBYSA-N
• XLogP: 10.36
• TPSA: 244.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.44
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate (CID 176800194) is tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(-c3ccc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N[C@H]6CCN(C(=O)OC(C)(C)C)C6)cc(OC6CCOCC6)nc45)cc3)nn2)cc1.

What is the InChIKey of tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is MUJXJXNVZSXCJP-BBQLYVBYSA-N. The full InChI is InChI=1S/C65H74FN11O9S/c1-35(2)59(63(81)76-30-44(79)24-54(76)62(80)70-53(32-78)41-14-16-42(17-15-41)61-37(4)67-34-87-61)77-31-52(73-74-77)40-10-8-38(9-11-40)33-84-60-57(56-36(3)49(66)26-51-48(56)28-68-72-51)46(39-12-13-39)25-47-50(27-55(71-58(47)60)85-45-19-22-83-23-20-45)69-43-18-21-75(29-43)64(82)86-65(5,6)7/h8-11,14-17,25-28,31,34-35,39,43-45,53-54,59,78-79H,12-13,18-24,29-30,32-33H2,1-7H3,(H,68,72)(H,69,71)(H,70,80)/t43-,44+,53-,54-,59-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 1204.44 g/mol, XLogP of 10.36, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinolin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176800194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).