[(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid

C54H60Cl2F2N10O4 — CID 88919523

IUPAC[(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@H]1N(C(=O)OC(C)(C)C)[C@@]1(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@H](NC(=O)O)[C@@H](C)C1
InChIInChI=1S/C54H60Cl2F2N10O4/c1-32-22-38(63-49-25-39(41(55)30-61-49)44-14-8-16-47(64-44)59-28-34-10-6-12-36(57)23-34)18-19-46(32)68(52(71)72-53(3,4)5)54(21-20-43(33(2)27-54)66-51(69)70)67-50-26-40(42(56)31-62-50)45-15-9-17-48(65-45)60-29-35-11-7-13-37(58)24-35/h6-17,23-26,30-33,38,43,46,66H,18-22,27-29H2,1-5H3,(H,59,64)(H,60,65)(H,61,63)(H,62,67)(H,69,70)/t32-,33+,38-,43+,46-,54+/m1/s1
InChIKeyKRRMMQXZXIKXKL-AQGDKKOASA-N
MW1022.04 g/mol
LogP12.88
Rot. Bonds15

About [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid

[(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid (PubChem CID 88919523) has the molecular formula C54H60Cl2F2N10O4 and a molecular weight of 1022.04 g/mol. Its IUPAC name is [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid
PubChem CID88919523
Molecular FormulaC54H60Cl2F2N10O4
Molecular Weight1022.04 g/mol
Exact Mass1020.41
IUPAC Name[(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@H]1N(C(=O)OC(C)(C)C)[C@@]1(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@H](NC(=O)O)[C@@H](C)C1
InChIInChI=1S/C54H60Cl2F2N10O4/c1-32-22-38(63-49-25-39(41(55)30-61-49)44-14-8-16-47(64-44)59-28-34-10-6-12-36(57)23-34)18-19-46(32)68(52(71)72-53(3,4)5)54(21-20-43(33(2)27-54)66-51(69)70)67-50-26-40(42(56)31-62-50)45-15-9-17-48(65-45)60-29-35-11-7-13-37(58)24-35/h6-17,23-26,30-33,38,43,46,66H,18-22,27-29H2,1-5H3,(H,59,64)(H,60,65)(H,61,63)(H,62,67)(H,69,70)/t32-,33+,38-,43+,46-,54+/m1/s1
InChIKeyKRRMMQXZXIKXKL-AQGDKKOASA-N
XLogP12.88
TPSA178.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001022.04
LogP ≤ 512.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid (CID 88919523) is [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid is C[C@@H]1C[C@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@H]1N(C(=O)OC(C)(C)C)[C@@]1(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC[C@H](NC(=O)O)[C@@H](C)C1.
What is the InChIKey of [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid?
The InChIKey is KRRMMQXZXIKXKL-AQGDKKOASA-N. The full InChI is InChI=1S/C54H60Cl2F2N10O4/c1-32-22-38(63-49-25-39(41(55)30-61-49)44-14-8-16-47(64-44)59-28-34-10-6-12-36(57)23-34)18-19-46(32)68(52(71)72-53(3,4)5)54(21-20-43(33(2)27-54)66-51(69)70)67-50-26-40(42(56)31-62-50)45-15-9-17-48(65-45)60-29-35-11-7-13-37(58)24-35/h6-17,23-26,30-33,38,43,46,66H,18-22,27-29H2,1-5H3,(H,59,64)(H,60,65)(H,61,63)(H,62,67)(H,69,70)/t32-,33+,38-,43+,46-,54+/m1/s1.
What are the key properties of [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid?
[(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid has a molecular weight of 1022.04 g/mol, XLogP of 12.88, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 88919523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).