[[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide

C54H73F2N12O5S- — CID 154690081

About [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide

[[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide (PubChem CID 154690081) has the molecular formula C54H73F2N12O5S- and a molecular weight of 1040.32 g/mol. Its IUPAC name is [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide.

Molecular Properties

• Compound Name: [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide
• PubChem CID: 154690081
• Molecular Formula: C54H73F2N12O5S-
• Molecular Weight: 1040.32 g/mol
• Exact Mass: 1039.55
• IUPAC Name: [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide
• SMILES: CNC(=O)N1CCC(NC2CCN(C(=O)CCCC(=O)NC(C(=O)N3CCCC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)C(C([NH-])N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C54H73F2N12O5S/c1-33-47(74-32-60-33)35-16-14-34(15-17-35)28-59-51(71)43-11-9-22-68(43)52(72)48(54(2,3)4)63-45(69)12-7-13-46(70)65-23-18-38(19-24-65)62-42-20-25-66(53(73)58-5)31-41(42)50(57)67-21-8-10-36-26-39(37-29-61-64(6)30-37)40(49(55)56)27-44(36)67/h14-17,26-27,29-30,32,38,41-43,48-50,57,62H,7-13,18-25,28,31H2,1-6H3,(H,58,73)(H,59,71)(H,63,69)/q-1
• InChIKey: IILLUKABOOCMAY-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 200.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.32
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide?

The IUPAC name of [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide (CID 154690081) is [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide.

What is the SMILES notation for [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide?

The canonical SMILES for [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide is CNC(=O)N1CCC(NC2CCN(C(=O)CCCC(=O)NC(C(=O)N3CCCC3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)C(C([NH-])N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.

What is the InChIKey of [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide?

The InChIKey is IILLUKABOOCMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H73F2N12O5S/c1-33-47(74-32-60-33)35-16-14-34(15-17-35)28-59-51(71)43-11-9-22-68(43)52(72)48(54(2,3)4)63-45(69)12-7-13-46(70)65-23-18-38(19-24-65)62-42-20-25-66(53(73)58-5)31-41(42)50(57)67-21-8-10-36-26-39(37-29-61-64(6)30-37)40(49(55)56)27-44(36)67/h14-17,26-27,29-30,32,38,41-43,48-50,57,62H,7-13,18-25,28,31H2,1-6H3,(H,58,73)(H,59,71)(H,63,69)/q-1.

What are the key properties of [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide?

[[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide has a molecular weight of 1040.32 g/mol, XLogP of 7.21, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-[4-[[1-[5-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoyl]piperidin-4-yl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl]azanide is sourced from PubChem (CID 154690081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).