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

C27H28FN5O3 — CID 135237472

IUPAC(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
SMILESCOc1cc(-c2c[nH]c3ncc(-c4cc(OC)c(F)c(N(C)C(=O)/C=C/CN(C)C)c4)cc23)ccn1
InChIInChI=1S/C27H28FN5O3/c1-32(2)10-6-7-25(34)33(3)22-12-18(13-23(35-4)26(22)28)19-11-20-21(16-31-27(20)30-15-19)17-8-9-29-24(14-17)36-5/h6-9,11-16H,10H2,1-5H3,(H,30,31)/b7-6+
InChIKeyMKNCWULMMHWOEZ-VOTSOKGWSA-N
MW489.55 g/mol
LogP4.53
Rot. Bonds8

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

(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide (PubChem CID 135237472) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
PubChem CID135237472
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
SMILESCOc1cc(-c2c[nH]c3ncc(-c4cc(OC)c(F)c(N(C)C(=O)/C=C/CN(C)C)c4)cc23)ccn1
InChIInChI=1S/C27H28FN5O3/c1-32(2)10-6-7-25(34)33(3)22-12-18(13-23(35-4)26(22)28)19-11-20-21(16-31-27(20)30-15-19)17-8-9-29-24(14-17)36-5/h6-9,11-16H,10H2,1-5H3,(H,30,31)/b7-6+
InChIKeyMKNCWULMMHWOEZ-VOTSOKGWSA-N
XLogP4.53
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide (CID 135237472) is (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide is COc1cc(-c2c[nH]c3ncc(-c4cc(OC)c(F)c(N(C)C(=O)/C=C/CN(C)C)c4)cc23)ccn1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?
The InChIKey is MKNCWULMMHWOEZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-32(2)10-6-7-25(34)33(3)22-12-18(13-23(35-4)26(22)28)19-11-20-21(16-31-27(20)30-15-19)17-8-9-29-24(14-17)36-5/h6-9,11-16H,10H2,1-5H3,(H,30,31)/b7-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?
(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide has a molecular weight of 489.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide is sourced from PubChem (CID 135237472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).