8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C33H24F3N5O2S — CID 130307493

IUPAC8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C(O)c1cccc(-c3c[nH]c4ncc(F)cc34)n1)CC2
InChIInChI=1S/C33H24F3N5O2S/c1-17-4-2-5-24(36)29(17)40-32(42)28-12-18-10-11-41(27-14-19(34)8-9-21(27)30(18)44-28)33(43)26-7-3-6-25(39-26)23-16-38-31-22(23)13-20(35)15-37-31/h2-9,12-16,33,43H,10-11H2,1H3,(H,37,38)(H,40,42)
InChIKeySVRHGXXBBDMYHQ-UHFFFAOYSA-N
MW611.65 g/mol
LogP7.39
Rot. Bonds5

About 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130307493) has the molecular formula C33H24F3N5O2S and a molecular weight of 611.65 g/mol. Its IUPAC name is 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130307493
Molecular FormulaC33H24F3N5O2S
Molecular Weight611.65 g/mol
Exact Mass611.16
IUPAC Name8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C(O)c1cccc(-c3c[nH]c4ncc(F)cc34)n1)CC2
InChIInChI=1S/C33H24F3N5O2S/c1-17-4-2-5-24(36)29(17)40-32(42)28-12-18-10-11-41(27-14-19(34)8-9-21(27)30(18)44-28)33(43)26-7-3-6-25(39-26)23-16-38-31-22(23)13-20(35)15-37-31/h2-9,12-16,33,43H,10-11H2,1H3,(H,37,38)(H,40,42)
InChIKeySVRHGXXBBDMYHQ-UHFFFAOYSA-N
XLogP7.39
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130307493) is 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccc(F)cc1N(C(O)c1cccc(-c3c[nH]c4ncc(F)cc34)n1)CC2.
What is the InChIKey of 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is SVRHGXXBBDMYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3N5O2S/c1-17-4-2-5-24(36)29(17)40-32(42)28-12-18-10-11-41(27-14-19(34)8-9-21(27)30(18)44-28)33(43)26-7-3-6-25(39-26)23-16-38-31-22(23)13-20(35)15-37-31/h2-9,12-16,33,43H,10-11H2,1H3,(H,37,38)(H,40,42).
What are the key properties of 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 611.65 g/mol, XLogP of 7.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130307493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).