N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C77H83F15N24 — CID 162119698

About N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 162119698) has the molecular formula C77H83F15N24 and a molecular weight of 1629.65 g/mol. Its IUPAC name is N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• PubChem CID: 162119698
• Molecular Formula: C77H83F15N24
• Molecular Weight: 1629.65 g/mol
• Exact Mass: 1628.70
• IUPAC Name: N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
• SMILES: CCc1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ncc34)CC2)cc1.FC(F)c1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ncc34)CC2)cc1.FC(F)c1ccc(C(F)(F)CN2CC[C@H](Nc3ncnc4[nH]ncc34)[C@@H](F)C2)cc1.F[C@H]1CN(CCc2ccc(C(F)(F)F)cc2)CC[C@@H]1Nc1ncnc2[nH]ncc12
• InChI: InChI=1S/C20H24F2N6.C19H19F5N6.2C19H20F4N6/c1-2-14-3-5-15(6-4-14)20(21,22)12-28-9-7-16(8-10-28)26-18-17-11-25-27-19(17)24-13-23-18;20-14-8-30(9-19(23,24)12-3-1-11(2-4-12)16(21)22)6-5-15(14)28-17-13-7-27-29-18(13)26-10-25-17;20-16(21)12-1-3-13(4-2-12)19(22,23)10-29-7-5-14(6-8-29)27-17-15-9-26-28-18(15)25-11-24-17;20-15-10-29(7-5-12-1-3-13(4-2-12)19(21,22)23)8-6-16(15)27-17-14-9-26-28-18(14)25-11-24-17/h3-6,11,13,16H,2,7-10,12H2,1H3,(H2,23,24,25,26,27);1-4,7,10,14-16H,5-6,8-9H2,(H2,25,26,27,28,29);1-4,9,11,14,16H,5-8,10H2,(H2,24,25,26,27,28);1-4,9,11,15-16H,5-8,10H2,(H2,24,25,26,27,28)/t;14-,15-;;15-,16-/m.0.0/s1
• InChIKey: ZHFXXDUYTTXCOU-ORPKDWIGSA-N
• XLogP: 14.89
• TPSA: 278.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1629.65
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The IUPAC name of N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 162119698) is N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CCc1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ncc34)CC2)cc1.FC(F)c1ccc(C(F)(F)CN2CCC(Nc3ncnc4[nH]ncc34)CC2)cc1.FC(F)c1ccc(C(F)(F)CN2CC[C@H](Nc3ncnc4[nH]ncc34)[C@@H](F)C2)cc1.F[C@H]1CN(CCc2ccc(C(F)(F)F)cc2)CC[C@@H]1Nc1ncnc2[nH]ncc12.

What is the InChIKey of N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The InChIKey is ZHFXXDUYTTXCOU-ORPKDWIGSA-N. The full InChI is InChI=1S/C20H24F2N6.C19H19F5N6.2C19H20F4N6/c1-2-14-3-5-15(6-4-14)20(21,22)12-28-9-7-16(8-10-28)26-18-17-11-25-27-19(17)24-13-23-18;20-14-8-30(9-19(23,24)12-3-1-11(2-4-12)16(21)22)6-5-15(14)28-17-13-7-27-29-18(13)26-10-25-17;20-16(21)12-1-3-13(4-2-12)19(22,23)10-29-7-5-14(6-8-29)27-17-15-9-26-28-18(15)25-11-24-17;20-15-10-29(7-5-12-1-3-13(4-2-12)19(21,22)23)8-6-16(15)27-17-14-9-26-28-18(14)25-11-24-17/h3-6,11,13,16H,2,7-10,12H2,1H3,(H2,23,24,25,26,27);1-4,7,10,14-16H,5-6,8-9H2,(H2,25,26,27,28,29);1-4,9,11,14,16H,5-8,10H2,(H2,24,25,26,27,28);1-4,9,11,15-16H,5-8,10H2,(H2,24,25,26,27,28)/t;14-,15-;;15-,16-/m.0.0/s1.

What are the key properties of N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 1629.65 g/mol, XLogP of 14.89, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]-3-fluoropiperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-[4-(difluoromethyl)phenyl]-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[1-[2-(4-ethylphenyl)-2,2-difluoroethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine;N-[(3S,4S)-3-fluoro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162119698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).