(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C117H101F4N21O8 — CID 162004245

About (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 162004245) has the molecular formula C117H101F4N21O8 and a molecular weight of 2005.23 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 162004245
• Molecular Formula: C117H101F4N21O8
• Molecular Weight: 2005.23 g/mol
• Exact Mass: 2003.81
• IUPAC Name: (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
• SMILES: C=C(COC)C(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)c1.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)cc(OC)c1F.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)ccc1F.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)ccc1F.Cc1cc(-c2c[nH]c3ncc(-c4ccc(F)c(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1
• InChI: InChI=1S/C25H24FN5O.C25H24N4O3.C23H19FN4O2.2C22H17FN4O/c1-16-11-18(8-9-27-16)21-15-29-25-20(21)12-19(14-28-25)17-6-7-22(26)23(13-17)30-24(32)5-4-10-31(2)3;1-15(14-31-3)25(30)29-20-8-18(9-21(11-20)32-4)19-10-22-23(13-28-24(22)27-12-19)17-5-6-26-16(2)7-17;1-4-21(29)28-19-9-15(10-20(30-3)22(19)24)16-8-17-18(12-27-23(17)26-11-16)14-5-6-25-13(2)7-14;2*1-3-21(28)27-20-10-14(4-5-19(20)23)16-9-17-18(12-26-22(17)25-11-16)15-6-7-24-13(2)8-15/h4-9,11-15H,10H2,1-3H3,(H,28,29)(H,30,32);5-13H,1,14H2,2-4H3,(H,27,28)(H,29,30);4-12H,1H2,2-3H3,(H,26,27)(H,28,29);2*3-12H,1H2,2H3,(H,25,26)(H,27,28)/b5-4+
• InChIKey: YSPPILCGSUPHOU-ZIDOSWBXSA-N
• XLogP: 24.15
• TPSA: 384.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2005.23
LogP ≤ 5	24.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 162004245) is (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=C(COC)C(=O)Nc1cc(OC)cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)c1.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)cc(OC)c1F.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)ccc1F.C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)ccc1F.Cc1cc(-c2c[nH]c3ncc(-c4ccc(F)c(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

The InChIKey is YSPPILCGSUPHOU-ZIDOSWBXSA-N. The full InChI is InChI=1S/C25H24FN5O.C25H24N4O3.C23H19FN4O2.2C22H17FN4O/c1-16-11-18(8-9-27-16)21-15-29-25-20(21)12-19(14-28-25)17-6-7-22(26)23(13-17)30-24(32)5-4-10-31(2)3;1-15(14-31-3)25(30)29-20-8-18(9-21(11-20)32-4)19-10-22-23(13-28-24(22)27-12-19)17-5-6-26-16(2)7-17;1-4-21(29)28-19-9-15(10-20(30-3)22(19)24)16-8-17-18(12-27-23(17)26-11-16)14-5-6-25-13(2)7-14;2*1-3-21(28)27-20-10-14(4-5-19(20)23)16-9-17-18(12-26-22(17)25-11-16)15-6-7-24-13(2)8-15/h4-9,11-15H,10H2,1-3H3,(H,28,29)(H,30,32);5-13H,1,14H2,2-4H3,(H,27,28)(H,29,30);4-12H,1H2,2-3H3,(H,26,27)(H,28,29);2*3-12H,1H2,2H3,(H,25,26)(H,27,28)/b5-4+;;;;.

What are the key properties of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?

(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 2005.23 g/mol, XLogP of 24.15, 26 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;bis(N-[2-fluoro-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide);2-(methoxymethyl)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 162004245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).