2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H48F6N12O4 — CID 123884781

About 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 123884781) has the molecular formula C42H48F6N12O4 and a molecular weight of 898.91 g/mol. Its IUPAC name is 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 123884781
• Molecular Formula: C42H48F6N12O4
• Molecular Weight: 898.91 g/mol
• Exact Mass: 898.38
• IUPAC Name: 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [H]/N=C(\C)C(C(=O)Nc1cnccc1OC1CCC(N(C)C)CC1)/C(C)=N/C(=C\C1CC2CCN1CC2Oc1ccncc1NC(=O)c1c(N)nn2ccc(C(F)(F)F)nc12)C(F)(F)F
• InChI: InChI=1S/C42H48F6N12O4/c1-22(49)35(39(61)54-28-19-51-13-9-30(28)63-27-7-5-25(6-8-27)58(3)4)23(2)53-34(42(46,47)48)18-26-17-24-11-15-59(26)21-32(24)64-31-10-14-52-20-29(31)55-40(62)36-37(50)57-60-16-12-33(41(43,44)45)56-38(36)60/h9-10,12-14,16,18-20,24-27,32,35,49H,5-8,11,15,17,21H2,1-4H3,(H2,50,57)(H,54,61)(H,55,62)/b34-18-,49-22+,53-23+
• InChIKey: KGHJETQGFCVSLS-RUZPURAVSA-N
• XLogP: 6.67
• TPSA: 201.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.91
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 123884781) is 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is [H]/N=C(\C)C(C(=O)Nc1cnccc1OC1CCC(N(C)C)CC1)/C(C)=N/C(=C\C1CC2CCN1CC2Oc1ccncc1NC(=O)c1c(N)nn2ccc(C(F)(F)F)nc12)C(F)(F)F.

What is the InChIKey of 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KGHJETQGFCVSLS-RUZPURAVSA-N. The full InChI is InChI=1S/C42H48F6N12O4/c1-22(49)35(39(61)54-28-19-51-13-9-30(28)63-27-7-5-25(6-8-27)58(3)4)23(2)53-34(42(46,47)48)18-26-17-24-11-15-59(26)21-32(24)64-31-10-14-52-20-29(31)55-40(62)36-37(50)57-60-16-12-33(41(43,44)45)56-38(36)60/h9-10,12-14,16,18-20,24-27,32,35,49H,5-8,11,15,17,21H2,1-4H3,(H2,50,57)(H,54,61)(H,55,62)/b34-18-,49-22+,53-23+.

What are the key properties of 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 898.91 g/mol, XLogP of 6.67, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[[6-[(Z)-2-[[3-[[4-[4-(dimethylamino)cyclohexyl]oxy-3-pyridinyl]carbamoyl]-4-iminopentan-2-ylidene]amino]-3,3,3-trifluoroprop-1-enyl]-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 123884781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).