1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine

C98H111F5N28O7 — CID 158343686

About 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine

1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine (PubChem CID 158343686) has the molecular formula C98H111F5N28O7 and a molecular weight of 1888.14 g/mol. Its IUPAC name is 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine
• PubChem CID: 158343686
• Molecular Formula: C98H111F5N28O7
• Molecular Weight: 1888.14 g/mol
• Exact Mass: 1886.91
• IUPAC Name: 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine
• SMILES: CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CC(F)(F)C2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CC(n3cnnc3)C2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(C)C(=O)C2)c1.CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(CC(F)(F)F)CC2)c1.CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2C[C@H](O)[C@@H](N(C)C)C2)c1
• InChI: InChI=1S/C21H24F3N5O.C21H27N5O2.C20H23N5O2.C19H20N8O.C17H17F2N5O/c1-14(2)30-19-10-17-16(11-26-19)12-27-20(17)15-3-4-25-18(9-15)29-7-5-28(6-8-29)13-21(22,23)24;1-13(2)28-20-8-16-15(9-23-20)10-24-21(16)14-5-6-22-19(7-14)26-11-17(25(3)4)18(27)12-26;1-13(2)27-18-9-16-15(10-22-18)11-23-20(16)14-4-5-21-17(8-14)25-7-6-24(3)19(26)12-25;1-12(2)28-18-3-15-13(5-20-18)6-21-19(15)16-4-17(23-9-22-16)26-7-14(8-26)27-10-24-25-11-27;1-10(2)25-15-3-12-11(5-20-15)6-21-16(12)13-4-14(23-9-22-13)24-7-17(18,19)8-24/h3-4,9-11,14H,5-8,12-13H2,1-2H3;5-9,13,17-18,27H,10-12H2,1-4H3;4-5,8-10,13H,6-7,11-12H2,1-3H3;3-5,9-12,14H,6-8H2,1-2H3;3-5,9-10H,6-8H2,1-2H3/t;17-,18-;;;/m.0.../s1
• InChIKey: GRLSXWQAWOTDQQ-ZBTDOAOSSA-N
• XLogP: 11.05
• TPSA: 356.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.14
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine?

The IUPAC name of 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine (CID 158343686) is 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine.

What is the SMILES notation for 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine?

The canonical SMILES for 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine is CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CC(F)(F)C2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1cc(N2CC(n3cnnc3)C2)ncn1.CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(C)C(=O)C2)c1.CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2CCN(CC(F)(F)F)CC2)c1.CC(C)Oc1cc2c(cn1)CN=C2c1ccnc(N2C[C@H](O)[C@@H](N(C)C)C2)c1.

What is the InChIKey of 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine?

The InChIKey is GRLSXWQAWOTDQQ-ZBTDOAOSSA-N. The full InChI is InChI=1S/C21H24F3N5O.C21H27N5O2.C20H23N5O2.C19H20N8O.C17H17F2N5O/c1-14(2)30-19-10-17-16(11-26-19)12-27-20(17)15-3-4-25-18(9-15)29-7-5-28(6-8-29)13-21(22,23)24;1-13(2)28-20-8-16-15(9-23-20)10-24-21(16)14-5-6-22-19(7-14)26-11-17(25(3)4)18(27)12-26;1-13(2)27-18-9-16-15(10-22-18)11-23-20(16)14-4-5-21-17(8-14)25-7-6-24(3)19(26)12-25;1-12(2)28-18-3-15-13(5-20-18)6-21-19(15)16-4-17(23-9-22-16)26-7-14(8-26)27-10-24-25-11-27;1-10(2)25-15-3-12-11(5-20-15)6-21-16(12)13-4-14(23-9-22-13)24-7-17(18,19)8-24/h3-4,9-11,14H,5-8,12-13H2,1-2H3;5-9,13,17-18,27H,10-12H2,1-4H3;4-5,8-10,13H,6-7,11-12H2,1-3H3;3-5,9-12,14H,6-8H2,1-2H3;3-5,9-10H,6-8H2,1-2H3/t;17-,18-;;;/m.0.../s1.

What are the key properties of 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine?

1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine has a molecular weight of 1888.14 g/mol, XLogP of 11.05, 23 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridine;(3S,4S)-4-(dimethylamino)-1-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]pyrrolidin-3-ol;1-methyl-4-[4-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)-2-pyridinyl]piperazin-2-one;6-propan-2-yloxy-1-[6-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]pyrimidin-4-yl]-3H-pyrrolo[3,4-c]pyridine;6-propan-2-yloxy-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 158343686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).