bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate

C75H82F4N20O8 — CID 165060490

IUPACbis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)O)cc1-c1ccn(C(C)C)n1
InChIInChI=1S/2C23H25FN8O2.C15H17FN2O2.C14H15FN2O2/c2*1-13(2)31-9-8-19(28-31)16-11-17(18(24)10-14(16)3)23(34)26-21-7-5-6-20(25-21)22-27-29-30-32(22)15(4)12-33;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-8(2)17-5-4-13(16-17)10-7-11(14(18)19)12(15)6-9(10)3/h2*5-11,13,15,33H,12H2,1-4H3,(H,25,26,34);5-9H,1-4H3;4-8H,1-3H3,(H,18,19)/t2*15-;;/m11../s1
InChIKeyRCORPTWLGKUNSO-OLKVHSOLSA-N
MW1467.60 g/mol
LogP13.51
Rot. Bonds20

About bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate

bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate (PubChem CID 165060490) has the molecular formula C75H82F4N20O8 and a molecular weight of 1467.60 g/mol. Its IUPAC name is bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate.

Molecular Properties

Compound Namebis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate
PubChem CID165060490
Molecular FormulaC75H82F4N20O8
Molecular Weight1467.60 g/mol
Exact Mass1466.66
IUPAC Namebis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)O)cc1-c1ccn(C(C)C)n1
InChIInChI=1S/2C23H25FN8O2.C15H17FN2O2.C14H15FN2O2/c2*1-13(2)31-9-8-19(28-31)16-11-17(18(24)10-14(16)3)23(34)26-21-7-5-6-20(25-21)22-27-29-30-32(22)15(4)12-33;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-8(2)17-5-4-13(16-17)10-7-11(14(18)19)12(15)6-9(10)3/h2*5-11,13,15,33H,12H2,1-4H3,(H,25,26,34);5-9H,1-4H3;4-8H,1-3H3,(H,18,19)/t2*15-;;/m11../s1
InChIKeyRCORPTWLGKUNSO-OLKVHSOLSA-N
XLogP13.51
TPSA346.52 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.60
LogP ≤ 513.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate?
The IUPAC name of bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate (CID 165060490) is bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate.
What is the SMILES notation for bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate?
The canonical SMILES for bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate is COC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1ccn(C(C)C)n1.Cc1cc(F)c(C(=O)O)cc1-c1ccn(C(C)C)n1.
What is the InChIKey of bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate?
The InChIKey is RCORPTWLGKUNSO-OLKVHSOLSA-N. The full InChI is InChI=1S/2C23H25FN8O2.C15H17FN2O2.C14H15FN2O2/c2*1-13(2)31-9-8-19(28-31)16-11-17(18(24)10-14(16)3)23(34)26-21-7-5-6-20(25-21)22-27-29-30-32(22)15(4)12-33;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-8(2)17-5-4-13(16-17)10-7-11(14(18)19)12(15)6-9(10)3/h2*5-11,13,15,33H,12H2,1-4H3,(H,25,26,34);5-9H,1-4H3;4-8H,1-3H3,(H,18,19)/t2*15-;;/m11../s1.
What are the key properties of bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate?
bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate has a molecular weight of 1467.60 g/mol, XLogP of 13.51, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzamide);2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate is sourced from PubChem (CID 165060490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).