(2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C63H67FN12O8S — CID 176976194

About (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176976194) has the molecular formula C63H67FN12O8S and a molecular weight of 1171.37 g/mol. Its IUPAC name is (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176976194
• Molecular Formula: C63H67FN12O8S
• Molecular Weight: 1171.37 g/mol
• Exact Mass: 1170.49
• IUPAC Name: (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7C)nc(OC6CCOCC6)nc45)ccc23)cc1
• InChI: InChI=1S/C63H67FN12O8S/c1-31(2)56(62(81)75-26-40(78)20-51(75)60(79)68-50(28-77)36-9-11-37(12-10-36)58-33(4)65-30-85-58)76-27-46-42-13-6-34(18-48(42)67-61(80)55(46)72-76)29-83-57-53(52-32(3)47(64)22-49-45(52)23-66-71-49)43(35-7-8-35)21-44-54(57)69-63(84-41-14-16-82-17-15-41)70-59(44)74-25-38-19-39(74)24-73(38)5/h6,9-13,18,21-23,27,30-31,35,38-41,50-51,56,77-78H,7-8,14-17,19-20,24-26,28-29H2,1-5H3,(H,66,71)(H,67,80)(H,68,79)/t38-,39-,40+,50-,51-,56?/m0/s1
• InChIKey: WULUUORTDLWBFR-UGKQMPNYSA-N
• XLogP: 8.16
• TPSA: 242.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.37
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176976194) is (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(C(C)C)n2cc3c(n2)c(=O)[nH]c2cc(COc4c(-c5c(C)c(F)cc6[nH]ncc56)c(C5CC5)cc5c(N6C[C@@H]7C[C@H]6CN7C)nc(OC6CCOCC6)nc45)ccc23)cc1.

What is the InChIKey of (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WULUUORTDLWBFR-UGKQMPNYSA-N. The full InChI is InChI=1S/C63H67FN12O8S/c1-31(2)56(62(81)75-26-40(78)20-51(75)60(79)68-50(28-77)36-9-11-37(12-10-36)58-33(4)65-30-85-58)76-27-46-42-13-6-34(18-48(42)67-61(80)55(46)72-76)29-83-57-53(52-32(3)47(64)22-49-45(52)23-66-71-49)43(35-7-8-35)21-44-54(57)69-63(84-41-14-16-82-17-15-41)70-59(44)74-25-38-19-39(74)24-73(38)5/h6,9-13,18,21-23,27,30-31,35,38-41,50-51,56,77-78H,7-8,14-17,19-20,24-26,28-29H2,1-5H3,(H,66,71)(H,67,80)(H,68,79)/t38-,39-,40+,50-,51-,56?/m0/s1.

What are the key properties of (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1171.37 g/mol, XLogP of 8.16, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[7-[[6-cyclopropyl-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176976194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).