N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

C54H70F2N12O7S — CID 166982711

About N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide

N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (PubChem CID 166982711) has the molecular formula C54H70F2N12O7S and a molecular weight of 1069.29 g/mol. Its IUPAC name is N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• PubChem CID: 166982711
• Molecular Formula: C54H70F2N12O7S
• Molecular Weight: 1069.29 g/mol
• Exact Mass: 1068.52
• IUPAC Name: N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide
• SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(C5C=NN(CCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)C5)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C54H70F2N12O7S/c1-32-47(76-31-60-32)34-10-8-33(9-11-34)26-59-51(72)44-24-38(69)29-67(44)52(73)48(54(2,3)4)62-46(71)13-12-45(70)58-17-20-65-28-36(27-61-65)39-23-35-7-6-18-66(43(35)25-40(39)49(55)56)50-41-30-64(53(74)57-5)19-14-42(41)68(63-50)37-15-21-75-22-16-37/h8-11,23,25,27,31,36-38,44,48-49,69H,6-7,12-22,24,26,28-30H2,1-5H3,(H,57,74)(H,58,70)(H,59,72)(H,62,71)/t36?,38-,44-,48+/m0/s1
• InChIKey: MFRBQPSZQBPCJI-NXXVGXKXSA-N
• XLogP: 5.48
• TPSA: 218.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.29
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The IUPAC name of N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide (CID 166982711) is N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(C5C=NN(CCNC(=O)CCC(=O)N[C@H](C(=O)N6C[C@@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)C5)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

The InChIKey is MFRBQPSZQBPCJI-NXXVGXKXSA-N. The full InChI is InChI=1S/C54H70F2N12O7S/c1-32-47(76-31-60-32)34-10-8-33(9-11-34)26-59-51(72)44-24-38(69)29-67(44)52(73)48(54(2,3)4)62-46(71)13-12-45(70)58-17-20-65-28-36(27-61-65)39-23-35-7-6-18-66(43(35)25-40(39)49(55)56)50-41-30-64(53(74)57-5)19-14-42(41)68(63-50)37-15-21-75-22-16-37/h8-11,23,25,27,31,36-38,44,48-49,69H,6-7,12-22,24,26,28-30H2,1-5H3,(H,57,74)(H,58,70)(H,59,72)(H,62,71)/t36?,38-,44-,48+/m0/s1.

What are the key properties of N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide?

N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide has a molecular weight of 1069.29 g/mol, XLogP of 5.48, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[7-(difluoromethyl)-1-[5-(methylcarbamoyl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-quinolin-6-yl]-3,4-dihydropyrazol-2-yl]ethyl]-N'-[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 166982711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).