(3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C23H32F2N6O4S — CID 170440627

IUPAC(3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESC[C@@H]1CCC2C(c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3F)CC(F)=C3N=C([C@@H](C)O)N1C32
InChIInChI=1S/C23H32F2N6O4S/c1-11-4-5-13-14(8-15(24)20-21(13)31(11)22(28-20)12(2)32)19-16(25)9-26-23(29-19)27-17-6-7-30(10-18(17)33)36(3,34)35/h9,11-14,17-18,21,32-33H,4-8,10H2,1-3H3,(H,26,27,29)/t11-,12-,13?,14?,17-,18-,21?/m1/s1
InChIKeyFOAAYYPREOINQX-ONFRMHKYSA-N
MW526.61 g/mol
LogP1.35
Rot. Bonds5

About (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

(3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 170440627) has the molecular formula C23H32F2N6O4S and a molecular weight of 526.61 g/mol. Its IUPAC name is (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID170440627
Molecular FormulaC23H32F2N6O4S
Molecular Weight526.61 g/mol
Exact Mass526.22
IUPAC Name(3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESC[C@@H]1CCC2C(c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3F)CC(F)=C3N=C([C@@H](C)O)N1C32
InChIInChI=1S/C23H32F2N6O4S/c1-11-4-5-13-14(8-15(24)20-21(13)31(11)22(28-20)12(2)32)19-16(25)9-26-23(29-19)27-17-6-7-30(10-18(17)33)36(3,34)35/h9,11-14,17-18,21,32-33H,4-8,10H2,1-3H3,(H,26,27,29)/t11-,12-,13?,14?,17-,18-,21?/m1/s1
InChIKeyFOAAYYPREOINQX-ONFRMHKYSA-N
XLogP1.35
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 170440627) is (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is C[C@@H]1CCC2C(c3nc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)ncc3F)CC(F)=C3N=C([C@@H](C)O)N1C32.
What is the InChIKey of (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is FOAAYYPREOINQX-ONFRMHKYSA-N. The full InChI is InChI=1S/C23H32F2N6O4S/c1-11-4-5-13-14(8-15(24)20-21(13)31(11)22(28-20)12(2)32)19-16(25)9-26-23(29-19)27-17-6-7-30(10-18(17)33)36(3,34)35/h9,11-14,17-18,21,32-33H,4-8,10H2,1-3H3,(H,26,27,29)/t11-,12-,13?,14?,17-,18-,21?/m1/s1.
What are the key properties of (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 526.61 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[5-fluoro-4-[(11R)-5-fluoro-2-[(1R)-1-hydroxyethyl]-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4-dien-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 170440627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).