N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate

C100H116F12N14O14 — CID 159363313

About N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate

N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate (PubChem CID 159363313) has the molecular formula C100H116F12N14O14 and a molecular weight of 1966.09 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate
• PubChem CID: 159363313
• Molecular Formula: C100H116F12N14O14
• Molecular Weight: 1966.09 g/mol
• Exact Mass: 1964.86
• IUPAC Name: N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate
• SMILES: COC(=O)C1(c2ccnnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC(N)=O)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N4O3.C25H29F3N4O4.C25H28F3N3O4.C24H28F3N3O3/c1-24(36,26(27,28)29)18-4-2-17(3-5-18)23(35)33(19-6-7-19)20-8-11-25(12-9-20,13-10-22(30)34)21-16-31-14-15-32-21;1-23(35,25(26,27)28)17-5-3-16(4-6-17)20(33)32(18-7-8-18)19-9-11-24(12-10-19,15-36-22(29)34)21-30-13-2-14-31-21;1-23(34,25(26,27)28)17-5-3-16(4-6-17)21(32)31(19-7-8-19)20-9-12-24(13-10-20,22(33)35-2)18-11-14-29-30-15-18;1-22(33,24(25,26)27)17-6-4-16(5-7-17)21(32)30(18-8-9-18)19-10-12-23(15-31,13-11-19)20-3-2-14-28-29-20/h2-5,14-16,19-20,36H,6-13H2,1H3,(H2,30,34);2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34);3-6,11,14-15,19-20,34H,7-10,12-13H2,1-2H3;2-7,14,18-19,31,33H,8-13,15H2,1H3/t20?,24-,25?;19?,23-,24?;20?,23-,24?;19?,22-,23?/m0000/s1
• InChIKey: LIUPKUMHJYGFQN-OMAQOSFQSA-N
• XLogP: 15.45
• TPSA: 407.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1966.09
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

The IUPAC name of N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate (CID 159363313) is N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate.

What is the SMILES notation for N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

The canonical SMILES for N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate is COC(=O)C1(c2ccnnc2)CCC(N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC(N)=O)(c3cnccn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3cccnn3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ncccn3)CC2)cc1)C(F)(F)F.

What is the InChIKey of N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

The InChIKey is LIUPKUMHJYGFQN-OMAQOSFQSA-N. The full InChI is InChI=1S/C26H31F3N4O3.C25H29F3N4O4.C25H28F3N3O4.C24H28F3N3O3/c1-24(36,26(27,28)29)18-4-2-17(3-5-18)23(35)33(19-6-7-19)20-8-11-25(12-9-20,13-10-22(30)34)21-16-31-14-15-32-21;1-23(35,25(26,27)28)17-5-3-16(4-6-17)20(33)32(18-7-8-18)19-9-11-24(12-10-19,15-36-22(29)34)21-30-13-2-14-31-21;1-23(34,25(26,27)28)17-5-3-16(4-6-17)21(32)31(19-7-8-19)20-9-12-24(13-10-20,22(33)35-2)18-11-14-29-30-15-18;1-22(33,24(25,26)27)17-6-4-16(5-7-17)21(32)30(18-8-9-18)19-10-12-23(15-31,13-11-19)20-3-2-14-28-29-20/h2-5,14-16,19-20,36H,6-13H2,1H3,(H2,30,34);2-6,13-14,18-19,35H,7-12,15H2,1H3,(H2,29,34);3-6,11,14-15,19-20,34H,7-10,12-13H2,1-2H3;2-7,14,18-19,31,33H,8-13,15H2,1H3/t20?,24-,25?;19?,23-,24?;20?,23-,24?;19?,22-,23?/m0000/s1.

What are the key properties of N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate?

N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate has a molecular weight of 1966.09 g/mol, XLogP of 15.45, 27 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-amino-3-oxopropyl)-4-pyrazin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;N-cyclopropyl-N-[4-(hydroxymethyl)-4-pyridazin-3-ylcyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;[4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyrimidin-2-ylcyclohexyl]methyl carbamate;methyl 4-[cyclopropyl-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]amino]-1-pyridazin-4-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 159363313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).