(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide

C25H23F2N5O2 — CID 135237907

IUPAC(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(NC(=O)/C=C/CN(C)C)c1F
InChIInChI=1S/C25H23F2N5O2/c1-32(2)8-4-5-23(33)31-20-10-16(11-21(34-3)24(20)27)17-9-18-19(14-30-25(18)29-13-17)15-6-7-28-22(26)12-15/h4-7,9-14H,8H2,1-3H3,(H,29,30)(H,31,33)/b5-4+
InChIKeyGEYFTVVVAFDLGX-SNAWJCMRSA-N
MW463.49 g/mol
LogP4.64
Rot. Bonds7

About (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide (PubChem CID 135237907) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide
PubChem CID135237907
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(NC(=O)/C=C/CN(C)C)c1F
InChIInChI=1S/C25H23F2N5O2/c1-32(2)8-4-5-23(33)31-20-10-16(11-21(34-3)24(20)27)17-9-18-19(14-30-25(18)29-13-17)15-6-7-28-22(26)12-15/h4-7,9-14H,8H2,1-3H3,(H,29,30)(H,31,33)/b5-4+
InChIKeyGEYFTVVVAFDLGX-SNAWJCMRSA-N
XLogP4.64
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide (CID 135237907) is (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide is COc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(NC(=O)/C=C/CN(C)C)c1F.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide?
The InChIKey is GEYFTVVVAFDLGX-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-32(2)8-4-5-23(33)31-20-10-16(11-21(34-3)24(20)27)17-9-18-19(14-30-25(18)29-13-17)15-6-7-28-22(26)12-15/h4-7,9-14H,8H2,1-3H3,(H,29,30)(H,31,33)/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide has a molecular weight of 463.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 135237907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).