(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

C18H21FN4O2S — CID 137045347

IUPAC(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCc1csc(-c2nc(N[C@H](CC(C)C)C(N)=O)c(F)c3c[nH]c(O)c23)c1
InChIInChI=1S/C18H21FN4O2S/c1-8(2)4-11(16(20)24)22-17-14(19)10-6-21-18(25)13(10)15(23-17)12-5-9(3)7-26-12/h5-8,11,21-22,25H,4H2,1-3H3,(H2,20,24)/t11-/m1/s1
InChIKeyOIRJQOFMXFURSG-LLVKDONJSA-N
MW376.46 g/mol
LogP3.76
Rot. Bonds6

About (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide

(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (PubChem CID 137045347) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
PubChem CID137045347
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
SMILESCc1csc(-c2nc(N[C@H](CC(C)C)C(N)=O)c(F)c3c[nH]c(O)c23)c1
InChIInChI=1S/C18H21FN4O2S/c1-8(2)4-11(16(20)24)22-17-14(19)10-6-21-18(25)13(10)15(23-17)12-5-9(3)7-26-12/h5-8,11,21-22,25H,4H2,1-3H3,(H2,20,24)/t11-/m1/s1
InChIKeyOIRJQOFMXFURSG-LLVKDONJSA-N
XLogP3.76
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-(4-cyanothiophen-2-yl)-7-fluoro-3-hydroxy-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 134532834
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-fluoro-1-benzothiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 136598419
(2R)-2-[[4-(1-cyclopropylpyrazol-4-yl)-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137029877
(2R)-2-[(7-fluoro-3-hydroxy-4-thiophen-2-yl-2H-pyrrolo[3,4-c]pyridin-6-yl)amino]-4-methylpentanamide
CID 137029979
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137030211
(2R)-2-[[7-fluoro-3-hydroxy-4-(1,3-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137037299
(2R)-2-[[4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-3-hydroxy-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide
CID 137059094
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-methyl-1,2-thiazol-5-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137061222
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137071449
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(5-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137085470
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137092636
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-7-fluoro-2H-pyrrolo[3,4-c]pyridin-3-ol
CID 137099570

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The IUPAC name of (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide (CID 137045347) is (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is Cc1csc(-c2nc(N[C@H](CC(C)C)C(N)=O)c(F)c3c[nH]c(O)c23)c1.
What is the InChIKey of (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
The InChIKey is OIRJQOFMXFURSG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c1-8(2)4-11(16(20)24)22-17-14(19)10-6-21-18(25)13(10)15(23-17)12-5-9(3)7-26-12/h5-8,11,21-22,25H,4H2,1-3H3,(H2,20,24)/t11-/m1/s1.
What are the key properties of (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide?
(2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide has a molecular weight of 376.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-fluoro-3-hydroxy-4-(4-methylthiophen-2-yl)-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 137045347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).