N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane

C63H76ClFN12O6 — CID 170955435

About N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane

N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane (PubChem CID 170955435) has the molecular formula C63H76ClFN12O6 and a molecular weight of 1151.83 g/mol. Its IUPAC name is N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane.

Molecular Properties

• Compound Name: N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane
• PubChem CID: 170955435
• Molecular Formula: C63H76ClFN12O6
• Molecular Weight: 1151.83 g/mol
• Exact Mass: 1150.57
• IUPAC Name: N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane
• SMILES: CC.CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(/C=c3\cn[nH]\c3=C\C(F)=C\CCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c(O)c2n1.O=CNC(CO)c1ccc(-c2ccncc2Cl)cc1
• InChI: InChI=1S/C47H57FN10O4.C14H13ClN2O2.C2H6/c1-27(2)43(46(60)56-17-7-8-28(56)3)58-25-41(54-55-58)32-13-11-30(12-14-32)9-6-10-34(48)19-40-33(22-50-53-40)18-38-37(31-15-16-31)21-39-42(44(38)59)51-47(62-26-29(4)61-5)52-45(39)57-24-35-20-36(57)23-49-35;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19;1-2/h10-14,18-19,21-22,25,27-29,31,35-36,43,49,53,59H,6-9,15-17,20,23-24,26H2,1-5H3;1-7,9,14,18H,8H2,(H,17,19);1-2H3/b33-18+,34-10-,40-19+;;/t28?,29-,35?,36?,43?;;/m0../s1
• InChIKey: RYDQIZRLHQYJJZ-CYEUVELUSA-N
• XLogP: 8.67
• TPSA: 221.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.83
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane?

The IUPAC name of N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane (CID 170955435) is N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane.

What is the SMILES notation for N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane?

The canonical SMILES for N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane is CC.CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C3CC3)c(/C=c3\cn[nH]\c3=C\C(F)=C\CCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c(O)c2n1.O=CNC(CO)c1ccc(-c2ccncc2Cl)cc1.

What is the InChIKey of N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane?

The InChIKey is RYDQIZRLHQYJJZ-CYEUVELUSA-N. The full InChI is InChI=1S/C47H57FN10O4.C14H13ClN2O2.C2H6/c1-27(2)43(46(60)56-17-7-8-28(56)3)58-25-41(54-55-58)32-13-11-30(12-14-32)9-6-10-34(48)19-40-33(22-50-53-40)18-38-37(31-15-16-31)21-39-42(44(38)59)51-47(62-26-29(4)61-5)52-45(39)57-24-35-20-36(57)23-49-35;15-13-7-16-6-5-12(13)10-1-3-11(4-2-10)14(8-18)17-9-19;1-2/h10-14,18-19,21-22,25,27-29,31,35-36,43,49,53,59H,6-9,15-17,20,23-24,26H2,1-5H3;1-7,9,14,18H,8H2,(H,17,19);1-2H3/b33-18+,34-10-,40-19+;;/t28?,29-,35?,36?,43?;;/m0../s1.

What are the key properties of N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane?

N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane has a molecular weight of 1151.83 g/mol, XLogP of 8.67, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide;2-[4-[4-[(Z,5E)-5-[(4Z)-4-[[6-cyclopropyl-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-hydroxy-2-[(2S)-2-methoxypropoxy]quinazolin-7-yl]methylidene]-1H-pyrazol-5-ylidene]-4-fluoropent-3-enyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane is sourced from PubChem (CID 170955435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).