N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide

C50H52F2N12O6 — CID 158012954

About N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide

N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 158012954) has the molecular formula C50H52F2N12O6 and a molecular weight of 955.04 g/mol. Its IUPAC name is N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 158012954
• Molecular Formula: C50H52F2N12O6
• Molecular Weight: 955.04 g/mol
• Exact Mass: 954.41
• IUPAC Name: N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CN1CCN(Cc2ccc(C(F)(F)C(=O)Nc3cc(CC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(C3(C(=O)Nc4cc(CC5CC5)c(C#N)cn4)CC3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C26H28N6O3.C24H24F2N6O3/c1-31-8-9-32(24(34)15-31)14-18-4-5-22(29-21(18)16-33)26(6-7-26)25(35)30-23-11-19(10-17-2-3-17)20(12-27)13-28-23;1-31-6-7-32(22(34)13-31)12-16-4-5-20(29-19(16)14-33)24(25,26)23(35)30-21-9-17(8-15-2-3-15)18(10-27)11-28-21/h4-5,11,13,16-17H,2-3,6-10,14-15H2,1H3,(H,28,30,35);4-5,9,11,14-15H,2-3,6-8,12-13H2,1H3,(H,28,30,35)
• InChIKey: FFCRVXGNXJZYGW-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 238.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 158012954) is N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide is CN1CCN(Cc2ccc(C(F)(F)C(=O)Nc3cc(CC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.CN1CCN(Cc2ccc(C3(C(=O)Nc4cc(CC5CC5)c(C#N)cn4)CC3)nc2C=O)C(=O)C1.

What is the InChIKey of N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is FFCRVXGNXJZYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.C24H24F2N6O3/c1-31-8-9-32(24(34)15-31)14-18-4-5-22(29-21(18)16-33)26(6-7-26)25(35)30-23-11-19(10-17-2-3-17)20(12-27)13-28-23;1-31-6-7-32(22(34)13-31)12-16-4-5-20(29-19(16)14-33)24(25,26)23(35)30-21-9-17(8-15-2-3-15)18(10-27)11-28-21/h4-5,11,13,16-17H,2-3,6-10,14-15H2,1H3,(H,28,30,35);4-5,9,11,14-15H,2-3,6-8,12-13H2,1H3,(H,28,30,35).

What are the key properties of N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide?

N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 955.04 g/mol, XLogP of 4.18, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-2,2-difluoro-2-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]acetamide;N-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158012954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).