(3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C111H111F8N21O7 — CID 159306203

About (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

(3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 159306203) has the molecular formula C111H111F8N21O7 and a molecular weight of 2003.23 g/mol. Its IUPAC name is (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
• PubChem CID: 159306203
• Molecular Formula: C111H111F8N21O7
• Molecular Weight: 2003.23 g/mol
• Exact Mass: 2001.88
• IUPAC Name: (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
• SMILES: C#Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)Nc4ccc(N(C)C)cc4)CC3)C2)cc1.CC(F)(F)Oc1cccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)c1.CC(F)Oc1cccc([C@H](C)CC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)c1.C[C@H](CC(=O)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1)c1cccc(OC(C)(F)F)c1
• InChI: InChI=1S/C28H28F3N5O2.C28H29F2N5O2.C28H28N6O.C27H26F3N5O2/c1-18(20-4-3-5-22(15-20)38-28(2,30)31)14-25(37)35-10-12-36(13-11-35)27-23-16-24(34-26(23)32-17-33-27)19-6-8-21(29)9-7-19;1-18(21-4-3-5-23(15-21)37-19(2)29)14-26(36)34-10-12-35(13-11-34)28-24-16-25(33-27(24)31-17-32-28)20-6-8-22(30)9-7-20;1-4-20-5-7-21(8-6-20)22-17-25-26(18-22)29-19-30-27(25)33-13-15-34(16-14-33)28(35)31-23-9-11-24(12-10-23)32(2)3;1-27(29,30)37-21-4-2-3-18(15-21)5-10-24(36)34-11-13-35(14-12-34)26-22-16-23(33-25(22)31-17-32-26)19-6-8-20(28)9-7-19/h3-9,15-18H,10-14H2,1-2H3,(H,32,33,34);3-9,15-19H,10-14H2,1-2H3,(H,31,32,33);1,5-12,17,19H,13-16,18H2,2-3H3,(H,31,35);2-4,6-9,15-17H,5,10-14H2,1H3,(H,31,32,33)/t18-;18-,19?;;/m11../s1
• InChIKey: LBYIVWRBUPNBBW-INARREFPSA-N
• XLogP: 19.91
• TPSA: 287.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.23
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

The IUPAC name of (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 159306203) is (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

The canonical SMILES for (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is C#Cc1ccc(C2=Cc3c(ncnc3N3CCN(C(=O)Nc4ccc(N(C)C)cc4)CC3)C2)cc1.CC(F)(F)Oc1cccc(CCC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)c1.CC(F)Oc1cccc([C@H](C)CC(=O)N2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)c1.C[C@H](CC(=O)N1CCN(c2ncnc3[nH]c(-c4ccc(F)cc4)cc23)CC1)c1cccc(OC(C)(F)F)c1.

What is the InChIKey of (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

The InChIKey is LBYIVWRBUPNBBW-INARREFPSA-N. The full InChI is InChI=1S/C28H28F3N5O2.C28H29F2N5O2.C28H28N6O.C27H26F3N5O2/c1-18(20-4-3-5-22(15-20)38-28(2,30)31)14-25(37)35-10-12-36(13-11-35)27-23-16-24(34-26(23)32-17-33-27)19-6-8-21(29)9-7-19;1-18(21-4-3-5-23(15-21)37-19(2)29)14-26(36)34-10-12-35(13-11-34)28-24-16-25(33-27(24)31-17-32-28)20-6-8-22(30)9-7-20;1-4-20-5-7-21(8-6-20)22-17-25-26(18-22)29-19-30-27(25)33-13-15-34(16-14-33)28(35)31-23-9-11-24(12-10-23)32(2)3;1-27(29,30)37-21-4-2-3-18(15-21)5-10-24(36)34-11-13-35(14-12-34)26-22-16-23(33-25(22)31-17-32-26)19-6-8-20(28)9-7-19/h3-9,15-18H,10-14H2,1-2H3,(H,32,33,34);3-9,15-19H,10-14H2,1-2H3,(H,31,32,33);1,5-12,17,19H,13-16,18H2,2-3H3,(H,31,35);2-4,6-9,15-17H,5,10-14H2,1H3,(H,31,32,33)/t18-;18-,19?;;/m11../s1.

What are the key properties of (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

(3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 2003.23 g/mol, XLogP of 19.91, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;3-[3-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;N-[4-(dimethylamino)phenyl]-4-[6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxamide;(3R)-3-[3-(1-fluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 159306203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).