N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide

C27H27FN4O3 — CID 58310803

IUPACN-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(C)CCOc1cc(-c2ccnc3[nH]ccc23)ccc1NC(=O)C1COc2ccc(F)cc2C1
InChIInChI=1S/C27H27FN4O3/c1-32(2)11-12-34-25-15-17(21-7-9-29-26-22(21)8-10-30-26)3-5-23(25)31-27(33)19-13-18-14-20(28)4-6-24(18)35-16-19/h3-10,14-15,19H,11-13,16H2,1-2H3,(H,29,30)(H,31,33)
InChIKeyBILHOAKSHSYDDX-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.50
Rot. Bonds7

About N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide

N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 58310803) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID58310803
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(C)CCOc1cc(-c2ccnc3[nH]ccc23)ccc1NC(=O)C1COc2ccc(F)cc2C1
InChIInChI=1S/C27H27FN4O3/c1-32(2)11-12-34-25-15-17(21-7-9-29-26-22(21)8-10-30-26)3-5-23(25)31-27(33)19-13-18-14-20(28)4-6-24(18)35-16-19/h3-10,14-15,19H,11-13,16H2,1-2H3,(H,29,30)(H,31,33)
InChIKeyBILHOAKSHSYDDX-UHFFFAOYSA-N
XLogP4.50
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide (CID 58310803) is N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide is CN(C)CCOc1cc(-c2ccnc3[nH]ccc23)ccc1NC(=O)C1COc2ccc(F)cc2C1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is BILHOAKSHSYDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-32(2)11-12-34-25-15-17(21-7-9-29-26-22(21)8-10-30-26)3-5-23(25)31-27(33)19-13-18-14-20(28)4-6-24(18)35-16-19/h3-10,14-15,19H,11-13,16H2,1-2H3,(H,29,30)(H,31,33).
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide?
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 474.54 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 N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 58310803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).