methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C54H62F8N10O8 — CID 138644808

About methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 138644808) has the molecular formula C54H62F8N10O8 and a molecular weight of 1131.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138644808
• Molecular Formula: C54H62F8N10O8
• Molecular Weight: 1131.14 g/mol
• Exact Mass: 1130.46
• IUPAC Name: methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(N3C[C@H]4C[C@@H]3CN4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(C3CC3)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)C(C)(C)C(F)(F)F
• InChI: InChI=1S/C54H62F8N10O8/c1-51(2,53(57,58)59)45(65-49(76)78-5)47(74)64-42(19-31-10-7-30(8-11-31)9-12-32-13-16-44(63-23-32)71-25-35-22-36(71)24-70(35)37-28-80-29-37)43(73)27-69(68-48(75)46(66-50(77)79-6)52(3,4)54(60,61)62)26-38-39(55)20-33(21-40(38)56)41-17-18-72(67-41)34-14-15-34/h7-8,10-11,13,16-18,20-21,23,34-37,42-43,45-46,73H,14-15,19,22,24-29H2,1-6H3,(H,64,74)(H,65,76)(H,66,77)(H,68,75)/t35-,36-,42+,43+,45-,46-/m1/s1
• InChIKey: ATEIPJPXEQXSCL-IWWIDCLGSA-N
• XLogP: 6.17
• TPSA: 204.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.14
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 138644808) is methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(N3C[C@H]4C[C@@H]3CN4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(C3CC3)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C(F)(F)F)C(C)(C)C(F)(F)F.

What is the InChIKey of methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ATEIPJPXEQXSCL-IWWIDCLGSA-N. The full InChI is InChI=1S/C54H62F8N10O8/c1-51(2,53(57,58)59)45(65-49(76)78-5)47(74)64-42(19-31-10-7-30(8-11-31)9-12-32-13-16-44(63-23-32)71-25-35-22-36(71)24-70(35)37-28-80-29-37)43(73)27-69(68-48(75)46(66-50(77)79-6)52(3,4)54(60,61)62)26-38-39(55)20-33(21-40(38)56)41-17-18-72(67-41)34-14-15-34/h7-8,10-11,13,16-18,20-21,23,34-37,42-43,45-46,73H,14-15,19,22,24-29H2,1-6H3,(H,64,74)(H,65,76)(H,66,77)(H,68,75)/t35-,36-,42+,43+,45-,46-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1131.14 g/mol, XLogP of 6.17, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[[4-(1-cyclopropylpyrazol-3-yl)-2,6-difluorophenyl]methyl]-2-[(2S,3S)-2-hydroxy-4-[4-[2-[6-[(1R,4R)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]ethynyl]phenyl]-3-[[(2S)-4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]butyl]hydrazinyl]-4,4,4-trifluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138644808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).