[2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

C47H50Cl2N12O3 — CID 144903076

About [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone

[2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (PubChem CID 144903076) has the molecular formula C47H50Cl2N12O3 and a molecular weight of 901.90 g/mol. Its IUPAC name is [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• PubChem CID: 144903076
• Molecular Formula: C47H50Cl2N12O3
• Molecular Weight: 901.90 g/mol
• Exact Mass: 900.35
• IUPAC Name: [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
• SMILES: Cc1ccc(-c2cnn(CC[C@@H]3CCCN(C(=O)c4cc(C)ccc4-n4nccn4)[C@@H]3CNc3nc4cc(Cl)ccc4o3)c2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(Cl)cn2)c1
• InChI: InChI=1S/C47H50Cl2N12O3/c1-29-8-11-36(37(20-29)44(62)59-17-4-6-31(3)41(59)26-52-46-50-24-35(49)25-51-46)33-23-56-58(28-33)19-14-32-7-5-18-60(42(32)27-53-47-57-39-22-34(48)10-13-43(39)64-47)45(63)38-21-30(2)9-12-40(38)61-54-15-16-55-61/h8-13,15-16,20-25,28,31-32,41-42H,4-7,14,17-19,26-27H2,1-3H3,(H,53,57)(H,50,51,52)/t31-,32+,41-,42-/m1/s1
• InChIKey: LQPAIDJLJSKGPW-LIIRTXETSA-N
• XLogP: 8.76
• TPSA: 165.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.90
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The IUPAC name of [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone (CID 144903076) is [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The canonical SMILES for [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is Cc1ccc(-c2cnn(CC[C@@H]3CCCN(C(=O)c4cc(C)ccc4-n4nccn4)[C@@H]3CNc3nc4cc(Cl)ccc4o3)c2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ncc(Cl)cn2)c1.

What is the InChIKey of [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

The InChIKey is LQPAIDJLJSKGPW-LIIRTXETSA-N. The full InChI is InChI=1S/C47H50Cl2N12O3/c1-29-8-11-36(37(20-29)44(62)59-17-4-6-31(3)41(59)26-52-46-50-24-35(49)25-51-46)33-23-56-58(28-33)19-14-32-7-5-18-60(42(32)27-53-47-57-39-22-34(48)10-13-43(39)64-47)45(63)38-21-30(2)9-12-40(38)61-54-15-16-55-61/h8-13,15-16,20-25,28,31-32,41-42H,4-7,14,17-19,26-27H2,1-3H3,(H,53,57)(H,50,51,52)/t31-,32+,41-,42-/m1/s1.

What are the key properties of [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone?

[2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone has a molecular weight of 901.90 g/mol, XLogP of 8.76, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[2-[(2S,3S)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-1-[5-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethyl]pyrazol-4-yl]-5-methylphenyl]-[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 144903076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).