[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C26H28F4N6O5 — CID 146348071

IUPAC[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2cc3ncc(F)c(CCC(F)(F)F)c3[nH]2)c1=O
InChIInChI=1S/C26H28F4N6O5/c1-35(2)21(37)8-4-3-6-18(34-25(40)41)23(38)33-19-7-5-11-36(24(19)39)14-15-12-20-22(32-15)16(17(27)13-31-20)9-10-26(28,29)30/h4-5,7-8,11-13,18,32,34H,3,6,9-10,14H2,1-2H3,(H,33,38)(H,40,41)
InChIKeyBXUKWOZOTAKXPP-UHFFFAOYSA-N
MW580.54 g/mol
LogP3.41
Rot. Bonds11

About [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146348071) has the molecular formula C26H28F4N6O5 and a molecular weight of 580.54 g/mol. Its IUPAC name is [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
PubChem CID146348071
Molecular FormulaC26H28F4N6O5
Molecular Weight580.54 g/mol
Exact Mass580.21
IUPAC Name[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESCN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2cc3ncc(F)c(CCC(F)(F)F)c3[nH]2)c1=O
InChIInChI=1S/C26H28F4N6O5/c1-35(2)21(37)8-4-3-6-18(34-25(40)41)23(38)33-19-7-5-11-36(24(19)39)14-15-12-20-22(32-15)16(17(27)13-31-20)9-10-26(28,29)30/h4-5,7-8,11-13,18,32,34H,3,6,9-10,14H2,1-2H3,(H,33,38)(H,40,41)
InChIKeyBXUKWOZOTAKXPP-UHFFFAOYSA-N
XLogP3.41
TPSA149.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The IUPAC name of [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146348071) is [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.
What is the SMILES notation for [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The canonical SMILES for [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is CN(C)C(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2cc3ncc(F)c(CCC(F)(F)F)c3[nH]2)c1=O.
What is the InChIKey of [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The InChIKey is BXUKWOZOTAKXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O5/c1-35(2)21(37)8-4-3-6-18(34-25(40)41)23(38)33-19-7-5-11-36(24(19)39)14-15-12-20-22(32-15)16(17(27)13-31-20)9-10-26(28,29)30/h4-5,7-8,11-13,18,32,34H,3,6,9-10,14H2,1-2H3,(H,33,38)(H,40,41).
What are the key properties of [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
[7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 580.54 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-1-[[1-[[6-fluoro-7-(3,3,3-trifluoropropyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).