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

C25H24FN5O2 — CID 135238013

IUPAC(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1
InChIInChI=1S/C25H24FN5O2/c1-31(2)8-4-5-24(32)30-19-9-17(10-20(13-19)33-3)18-11-21-22(15-29-25(21)28-14-18)16-6-7-27-23(26)12-16/h4-7,9-15H,8H2,1-3H3,(H,28,29)(H,30,32)/b5-4+
InChIKeyCGYZSJRSEOGGMS-SNAWJCMRSA-N
MW445.50 g/mol
LogP4.50
Rot. Bonds7

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

(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide (PubChem CID 135238013) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide
PubChem CID135238013
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1
InChIInChI=1S/C25H24FN5O2/c1-31(2)8-4-5-24(32)30-19-9-17(10-20(13-19)33-3)18-11-21-22(15-29-25(21)28-14-18)16-6-7-27-23(26)12-16/h4-7,9-15H,8H2,1-3H3,(H,28,29)(H,30,32)/b5-4+
InChIKeyCGYZSJRSEOGGMS-SNAWJCMRSA-N
XLogP4.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.50
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-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide (CID 135238013) is (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide is COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
The InChIKey is CGYZSJRSEOGGMS-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-31(2)8-4-5-24(32)30-19-9-17(10-20(13-19)33-3)18-11-21-22(15-29-25(21)28-14-18)16-6-7-27-23(26)12-16/h4-7,9-15H,8H2,1-3H3,(H,28,29)(H,30,32)/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide has a molecular weight of 445.50 g/mol, XLogP of 4.50, 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-[3-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 135238013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).