tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol)

C85H109F3N12O9S2 — CID 159514035

IUPACtris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol)
SMILESCS(=O)(=O)N1CCCC(C(O)c2c(C3CC3)ccn3cncc23)C1.CS(=O)(=O)N1CCCC(C(O)c2c(C3CC3)ccn3cncc23)C1.OC(c1c([C@H]2C[C@@H]2F)ccn2cncc12)C1CCCCC1.OC(c1c([C@H]2C[C@@H]2F)ccn2cncc12)C1CCCCC1.OC(c1c([C@H]2C[C@@H]2F)ccn2cncc12)C1CCCCC1
InChIInChI=1S/3C17H21FN2O.2C17H23N3O3S/c3*18-14-8-13(14)12-6-7-20-10-19-9-15(20)16(12)17(21)11-4-2-1-3-5-11;2*1-24(22,23)20-7-2-3-13(10-20)17(21)16-14(12-4-5-12)6-8-19-11-18-9-15(16)19/h3*6-7,9-11,13-14,17,21H,1-5,8H2;2*6,8-9,11-13,17,21H,2-5,7,10H2,1H3/t3*13-,14+,17?;;/m111../s1
InChIKeyMAYLMBDMGXVZCE-ZMSGHATISA-N
MW1564.01 g/mol
LogP15.15
Rot. Bonds17

About tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol)

tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol) (PubChem CID 159514035) has the molecular formula C85H109F3N12O9S2 and a molecular weight of 1564.01 g/mol. Its IUPAC name is tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol).

Molecular Properties

Compound Nametris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol)
PubChem CID159514035
Molecular FormulaC85H109F3N12O9S2
Molecular Weight1564.01 g/mol
Exact Mass1562.78
IUPAC Nametris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol)
SMILESCS(=O)(=O)N1CCCC(C(O)c2c(C3CC3)ccn3cncc23)C1.CS(=O)(=O)N1CCCC(C(O)c2c(C3CC3)ccn3cncc23)C1.OC(c1c([C@H]2C[C@@H]2F)ccn2cncc12)C1CCCCC1.OC(c1c([C@H]2C[C@@H]2F)ccn2cncc12)C1CCCCC1.OC(c1c([C@H]2C[C@@H]2F)ccn2cncc12)C1CCCCC1
InChIInChI=1S/3C17H21FN2O.2C17H23N3O3S/c3*18-14-8-13(14)12-6-7-20-10-19-9-15(20)16(12)17(21)11-4-2-1-3-5-11;2*1-24(22,23)20-7-2-3-13(10-20)17(21)16-14(12-4-5-12)6-8-19-11-18-9-15(16)19/h3*6-7,9-11,13-14,17,21H,1-5,8H2;2*6,8-9,11-13,17,21H,2-5,7,10H2,1H3/t3*13-,14+,17?;;/m111../s1
InChIKeyMAYLMBDMGXVZCE-ZMSGHATISA-N
XLogP15.15
TPSA262.41 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms111
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001564.01
LogP ≤ 515.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol)?
The IUPAC name of tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol) (CID 159514035) is tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol).
What is the SMILES notation for tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol)?
The canonical SMILES for tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol) is CS(=O)(=O)N1CCCC(C(O)c2c(C3CC3)ccn3cncc23)C1.CS(=O)(=O)N1CCCC(C(O)c2c(C3CC3)ccn3cncc23)C1.OC(c1c([C@H]2C[C@@H]2F)ccn2cncc12)C1CCCCC1.OC(c1c([C@H]2C[C@@H]2F)ccn2cncc12)C1CCCCC1.OC(c1c([C@H]2C[C@@H]2F)ccn2cncc12)C1CCCCC1.
What is the InChIKey of tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol)?
The InChIKey is MAYLMBDMGXVZCE-ZMSGHATISA-N. The full InChI is InChI=1S/3C17H21FN2O.2C17H23N3O3S/c3*18-14-8-13(14)12-6-7-20-10-19-9-15(20)16(12)17(21)11-4-2-1-3-5-11;2*1-24(22,23)20-7-2-3-13(10-20)17(21)16-14(12-4-5-12)6-8-19-11-18-9-15(16)19/h3*6-7,9-11,13-14,17,21H,1-5,8H2;2*6,8-9,11-13,17,21H,2-5,7,10H2,1H3/t3*13-,14+,17?;;/m111../s1.
What are the key properties of tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol)?
tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol) has a molecular weight of 1564.01 g/mol, XLogP of 15.15, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cyclohexyl-[7-[(1R,2S)-2-fluorocyclopropyl]imidazo[1,5-a]pyridin-8-yl]methanol);bis((7-cyclopropylimidazo[1,5-a]pyridin-8-yl)-(1-methylsulfonylpiperidin-3-yl)methanol) is sourced from PubChem (CID 159514035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).