4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide

C22H24Cl2N6O3 — CID 166745026

About 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide

4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 166745026) has the molecular formula C22H24Cl2N6O3 and a molecular weight of 491.38 g/mol. Its IUPAC name is 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
• PubChem CID: 166745026
• Molecular Formula: C22H24Cl2N6O3
• Molecular Weight: 491.38 g/mol
• Exact Mass: 490.13
• IUPAC Name: 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide
• SMILES: N#CC(C[C@@H]1CCCNC1=O)NC(=O)C(CC1CC1)NC(=O)c1nc2c(Cl)ccc(Cl)c2[nH]1
• InChI: InChI=1S/C22H24Cl2N6O3/c23-14-5-6-15(24)18-17(14)29-19(30-18)22(33)28-16(8-11-3-4-11)21(32)27-13(10-25)9-12-2-1-7-26-20(12)31/h5-6,11-13,16H,1-4,7-9H2,(H,26,31)(H,27,32)(H,28,33)(H,29,30)/t12-,13?,16?/m0/s1
• InChIKey: MTCALWPPEOOGAC-FUJMWEONSA-N
• XLogP: 2.69
• TPSA: 139.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.38
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?

The IUPAC name of 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide (CID 166745026) is 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide.

What is the SMILES notation for 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?

The canonical SMILES for 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide is N#CC(C[C@@H]1CCCNC1=O)NC(=O)C(CC1CC1)NC(=O)c1nc2c(Cl)ccc(Cl)c2[nH]1.

What is the InChIKey of 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?

The InChIKey is MTCALWPPEOOGAC-FUJMWEONSA-N. The full InChI is InChI=1S/C22H24Cl2N6O3/c23-14-5-6-15(24)18-17(14)29-19(30-18)22(33)28-16(8-11-3-4-11)21(32)27-13(10-25)9-12-2-1-7-26-20(12)31/h5-6,11-13,16H,1-4,7-9H2,(H,26,31)(H,27,32)(H,28,33)(H,29,30)/t12-,13?,16?/m0/s1.

What are the key properties of 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide?

4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 491.38 g/mol, XLogP of 2.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dichloro-N-[1-[[1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 166745026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).