1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine

C47H38F8N10O4S2 — CID 157389352

IUPAC1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ncc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cn1.Fc1ccc(C(F)(F)F)cc1CNc1ncc(Cc2c[nH]c3ncccc23)cn1.NCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H15F4N5.C19H16N4O4S2.C8H7F4N/c21-17-4-3-15(20(22,23)24)7-14(17)11-29-19-27-8-12(9-28-19)6-13-10-26-18-16(13)2-1-5-25-18;1-28(24,25)19-21-11-14(12-22-19)10-15-13-23(18-17(15)8-5-9-20-18)29(26,27)16-6-3-2-4-7-16;9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-5,7-10H,6,11H2,(H,25,26)(H,27,28,29);2-9,11-13H,10H2,1H3;1-3H,4,13H2
InChIKeyBLUVJDAZMVQKIE-UHFFFAOYSA-N
MW1023.00 g/mol
LogP9.07
Rot. Bonds11

About 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine

1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine (PubChem CID 157389352) has the molecular formula C47H38F8N10O4S2 and a molecular weight of 1023.00 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
PubChem CID157389352
Molecular FormulaC47H38F8N10O4S2
Molecular Weight1023.00 g/mol
Exact Mass1022.24
IUPAC Name1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ncc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cn1.Fc1ccc(C(F)(F)F)cc1CNc1ncc(Cc2c[nH]c3ncccc23)cn1.NCc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C20H15F4N5.C19H16N4O4S2.C8H7F4N/c21-17-4-3-15(20(22,23)24)7-14(17)11-29-19-27-8-12(9-28-19)6-13-10-26-18-16(13)2-1-5-25-18;1-28(24,25)19-21-11-14(12-22-19)10-15-13-23(18-17(15)8-5-9-20-18)29(26,27)16-6-3-2-4-7-16;9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-5,7-10H,6,11H2,(H,25,26)(H,27,28,29);2-9,11-13H,10H2,1H3;1-3H,4,13H2
InChIKeyBLUVJDAZMVQKIE-UHFFFAOYSA-N
XLogP9.07
TPSA204.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.00
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine with MolForge

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Related Compounds

4-[5-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-yl]sulfonyl-1,4-thiazinane 1,1-dioxide
CID 59406194
N-piperidin-4-yl-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-2-sulfonamide
CID 59406229
5-[2-(Difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-4-piperidinyl-2-pyridinesulfonamide
CID 59406231
6-fluoro-5-[(5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 67198551
N-[3-(2-fluoro-5-pyrrolidin-1-ylphenyl)-5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-methylpyridine-2-sulfonamide
CID 123284296
N-[3-(5-fluoro-1-methyl-2,3-dihydroindol-6-yl)-5-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-methylpyridine-2-sulfonamide
CID 123385203
N-[3-(4-fluoro-1-methyl-2,3-dihydroindol-6-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-methylpyridine-2-sulfonamide
CID 123446886
4-(benzenesulfonyl)-5-fluoro-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 123774119
N-[3-(5-fluoro-1-methyl-2,3-dihydroindol-6-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-methylpyridine-2-sulfonamide
CID 123989817
N-[2-[[2-[6-[[3-amino-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 126687057
molecular hydrogen;4-[[5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]sulfonyl]-1,4-thiazinane 1,1-dioxide
CID 145521856
benzenesulfonamide;N-[5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 158179925

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine (CID 157389352) is 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine is CS(=O)(=O)c1ncc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)cn1.Fc1ccc(C(F)(F)F)cc1CNc1ncc(Cc2c[nH]c3ncccc23)cn1.NCc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine?
The InChIKey is BLUVJDAZMVQKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5.C19H16N4O4S2.C8H7F4N/c21-17-4-3-15(20(22,23)24)7-14(17)11-29-19-27-8-12(9-28-19)6-13-10-26-18-16(13)2-1-5-25-18;1-28(24,25)19-21-11-14(12-22-19)10-15-13-23(18-17(15)8-5-9-20-18)29(26,27)16-6-3-2-4-7-16;9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-5,7-10H,6,11H2,(H,25,26)(H,27,28,29);2-9,11-13H,10H2,1H3;1-3H,4,13H2.
What are the key properties of 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine?
1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine has a molecular weight of 1023.00 g/mol, XLogP of 9.07, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 157389352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).