4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate

C44H45F9N12O3 — CID 167664053

About 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate (PubChem CID 167664053) has the molecular formula C44H45F9N12O3 and a molecular weight of 960.91 g/mol. Its IUPAC name is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate.

Molecular Properties

• Compound Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate
• PubChem CID: 167664053
• Molecular Formula: C44H45F9N12O3
• Molecular Weight: 960.91 g/mol
• Exact Mass: 960.36
• IUPAC Name: 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate
• SMILES: CCNC(=O)Oc1ccccc1.Fc1cnc(Nc2cnn(C(F)F)c2)nc1C1=CC2CCC(C1)C2.O=C(CCC(F)(F)F)N1C2C=C(c3nc(Nc4cnn(C(F)F)c4)ncc3F)CC1CC2
• InChI: InChI=1S/C19H18F6N6O.C16H16F3N5.C9H11NO2/c20-14-8-26-18(28-11-7-27-30(9-11)17(21)22)29-16(14)10-5-12-1-2-13(6-10)31(12)15(32)3-4-19(23,24)25;17-13-7-20-16(22-12-6-21-24(8-12)15(18)19)23-14(13)11-4-9-1-2-10(3-9)5-11;1-2-10-9(11)12-8-6-4-3-5-7-8/h5,7-9,12-13,17H,1-4,6H2,(H,26,28,29);4,6-10,15H,1-3,5H2,(H,20,22,23);3-7H,2H2,1H3,(H,10,11)
• InChIKey: SJKOPIQGTACZGH-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 169.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.91
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate?

The IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate (CID 167664053) is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate.

What is the SMILES notation for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate?

The canonical SMILES for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate is CCNC(=O)Oc1ccccc1.Fc1cnc(Nc2cnn(C(F)F)c2)nc1C1=CC2CCC(C1)C2.O=C(CCC(F)(F)F)N1C2C=C(c3nc(Nc4cnn(C(F)F)c4)ncc3F)CC1CC2.

What is the InChIKey of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate?

The InChIKey is SJKOPIQGTACZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N6O.C16H16F3N5.C9H11NO2/c20-14-8-26-18(28-11-7-27-30(9-11)17(21)22)29-16(14)10-5-12-1-2-13(6-10)31(12)15(32)3-4-19(23,24)25;17-13-7-20-16(22-12-6-21-24(8-12)15(18)19)23-14(13)11-4-9-1-2-10(3-9)5-11;1-2-10-9(11)12-8-6-4-3-5-7-8/h5,7-9,12-13,17H,1-4,6H2,(H,26,28,29);4,6-10,15H,1-3,5H2,(H,20,22,23);3-7H,2H2,1H3,(H,10,11).

What are the key properties of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate?

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate has a molecular weight of 960.91 g/mol, XLogP of 10.39, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate is sourced from PubChem (CID 167664053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).