(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C67H79FN14O10 — CID 170765397

About (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 170765397) has the molecular formula C67H79FN14O10 and a molecular weight of 1259.45 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170765397
• Molecular Formula: C67H79FN14O10
• Molecular Weight: 1259.45 g/mol
• Exact Mass: 1258.61
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(OC3CN(C(=O)NCCN(C)C)C3)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CO)c3ccc(-n4cccn4)cc3)C(C)C)nn2)cc1
• InChI: InChI=1S/C67H79FN14O10/c1-39(2)61(65(86)79-33-46(84)29-56(79)63(85)72-54(37-83)44-16-18-45(19-17-44)80-24-8-22-70-80)81-36-53(75-76-81)43-12-10-41(11-13-43)38-90-62-59(58-40(3)52(68)31-55-51(58)32-71-82(55)57-9-6-7-26-89-57)49(42-14-15-42)30-50-60(62)73-66(92-47-20-27-88-28-21-47)74-64(50)91-48-34-78(35-48)67(87)69-23-25-77(4)5/h8,10-13,16-19,22,24,30-32,36,39,42,46-48,54,56-57,61,83-84H,6-7,9,14-15,20-21,23,25-29,33-35,37-38H2,1-5H3,(H,69,87)(H,72,85)/t46-,54+,56+,57?,61+/m1/s1
• InChIKey: YUXVQCNERIXQKD-XUZGDFJYSA-N
• XLogP: 7.59
• TPSA: 263.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.45
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 170765397) is (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide is Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(OC3CN(C(=O)NCCN(C)C)C3)nc(OC3CCOCC3)nc2c1OCc1ccc(-c2cn([C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CO)c3ccc(-n4cccn4)cc3)C(C)C)nn2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is YUXVQCNERIXQKD-XUZGDFJYSA-N. The full InChI is InChI=1S/C67H79FN14O10/c1-39(2)61(65(86)79-33-46(84)29-56(79)63(85)72-54(37-83)44-16-18-45(19-17-44)80-24-8-22-70-80)81-36-53(75-76-81)43-12-10-41(11-13-43)38-90-62-59(58-40(3)52(68)31-55-51(58)32-71-82(55)57-9-6-7-26-89-57)49(42-14-15-42)30-50-60(62)73-66(92-47-20-27-88-28-21-47)74-64(50)91-48-34-78(35-48)67(87)69-23-25-77(4)5/h8,10-13,16-19,22,24,30-32,36,39,42,46-48,54,56-57,61,83-84H,6-7,9,14-15,20-21,23,25-29,33-35,37-38H2,1-5H3,(H,69,87)(H,72,85)/t46-,54+,56+,57?,61+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1259.45 g/mol, XLogP of 7.59, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[1-[2-(dimethylamino)ethylcarbamoyl]azetidin-3-yl]oxy-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170765397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).