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

C25H24FN5O2 — CID 135238352

IUPAC(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCOc1cc(-c2c[nH]c3ncc(-c4ccc(F)c(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1
InChIInChI=1S/C25H24FN5O2/c1-31(2)10-4-5-23(32)30-22-12-16(6-7-21(22)26)18-11-19-20(15-29-25(19)28-14-18)17-8-9-27-24(13-17)33-3/h4-9,11-15H,10H2,1-3H3,(H,28,29)(H,30,32)/b5-4+
InChIKeyBLLHOEYOAFPQKK-SNAWJCMRSA-N
MW445.50 g/mol
LogP4.50
Rot. Bonds7

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

(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (PubChem CID 135238352) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
PubChem CID135238352
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
SMILESCOc1cc(-c2c[nH]c3ncc(-c4ccc(F)c(NC(=O)/C=C/CN(C)C)c4)cc23)ccn1
InChIInChI=1S/C25H24FN5O2/c1-31(2)10-4-5-23(32)30-22-12-16(6-7-21(22)26)18-11-19-20(15-29-25(19)28-14-18)17-8-9-27-24(13-17)33-3/h4-9,11-15H,10H2,1-3H3,(H,28,29)(H,30,32)/b5-4+
InChIKeyBLLHOEYOAFPQKK-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': '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-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide (CID 135238352) is (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is COc1cc(-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-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
The InChIKey is BLLHOEYOAFPQKK-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-31(2)10-4-5-23(32)30-22-12-16(6-7-21(22)26)18-11-19-20(15-29-25(19)28-14-18)17-8-9-27-24(13-17)33-3/h4-9,11-15H,10H2,1-3H3,(H,28,29)(H,30,32)/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]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-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 135238352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).