CID 167700545

C68H88ClF16N17O7S6 — CID 167700545

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2n[nH]c(CCCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C1=NN=C(CCCC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1.Cl.F[C@H]1CN[C@H](C2=NN=C(CCCC(F)(F)F)C2)C1.S.S=S.S=S=S
InChIInChI=1S/C26H26F4N8O2.C16H23F4N3O2.C15H21F4N3O3.C11H15F4N3.ClH.S3.S2.H2S/c1-14(39)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)38(36-24)13-23(40)37-12-18(27)9-21(37)25-33-22(34-35-25)4-3-7-26(28,29)30;1-15(2,3)25-14(24)23-9-10(17)7-13(23)12-8-11(21-22-12)5-4-6-16(18,19)20;1-14(2,3)25-13(23)22-8-9(16)7-10(22)12-21-20-11(24-12)5-4-6-15(17,18)19;12-7-4-9(16-6-7)10-5-8(17-18-10)2-1-3-11(13,14)15;;1-3-2;1-2;/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3,(H,33,34,35);10,13H,4-9H2,1-3H3;9-10H,4-8H2,1-3H3;7,9,16H,1-6H2;1H;;;1H2/t18-,21+;10-,13+;9-,10+;7-,9+;;;;/m1111..../s1
InChIKeyHXAJYWWWGFZSDA-UWYCCVFOSA-N
MW1787.39 g/mol
LogP15.70
Rot. Bonds20

About CID 167700545

CID 167700545 (PubChem CID 167700545) has the molecular formula C68H88ClF16N17O7S6 and a molecular weight of 1787.39 g/mol.

Molecular Properties

Compound NameCID 167700545
PubChem CID167700545
Molecular FormulaC68H88ClF16N17O7S6
Molecular Weight1787.39 g/mol
Exact Mass1785.48
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2n[nH]c(CCCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C1=NN=C(CCCC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1.Cl.F[C@H]1CN[C@H](C2=NN=C(CCCC(F)(F)F)C2)C1.S.S=S.S=S=S
InChIInChI=1S/C26H26F4N8O2.C16H23F4N3O2.C15H21F4N3O3.C11H15F4N3.ClH.S3.S2.H2S/c1-14(39)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)38(36-24)13-23(40)37-12-18(27)9-21(37)25-33-22(34-35-25)4-3-7-26(28,29)30;1-15(2,3)25-14(24)23-9-10(17)7-13(23)12-8-11(21-22-12)5-4-6-16(18,19)20;1-14(2,3)25-13(23)22-8-9(16)7-10(22)12-21-20-11(24-12)5-4-6-15(17,18)19;12-7-4-9(16-6-7)10-5-8(17-18-10)2-1-3-11(13,14)15;;1-3-2;1-2;/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3,(H,33,34,35);10,13H,4-9H2,1-3H3;9-10H,4-8H2,1-3H3;7,9,16H,1-6H2;1H;;;1H2/t18-,21+;10-,13+;9-,10+;7-,9+;;;;/m1111..../s1
InChIKeyHXAJYWWWGFZSDA-UWYCCVFOSA-N
XLogP15.70
TPSA282.02 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001787.39
LogP ≤ 515.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

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Related Compounds

CID 162201359
CID 162201359
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[3-(4,4,4-trifluorobutyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]ethanone
CID 140882453
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethanone
CID 152954455
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 149101742
1-[1-[2-[(4S)-4-fluoropyrrolidin-2-yl]ethyl]-5-(2-methylpyrimidin-5-yl)indazol-3-yl]ethanone
CID 126670822
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(cyanomethyl)-4-fluoropyrrolidine-2-carboxamide
CID 135149203
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 126642866
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 126623461
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126642995
CID 159054099
CID 159054099
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642982
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622999

Frequently Asked Questions

What is the IUPAC name of CID 167700545?
The IUPAC name of CID 167700545 (CID 167700545) is not available.
What is the SMILES notation for CID 167700545?
The canonical SMILES for CID 167700545 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2n[nH]c(CCCC(F)(F)F)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C1=NN=C(CCCC(F)(F)F)C1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1c1nnc(CCCC(F)(F)F)o1.Cl.F[C@H]1CN[C@H](C2=NN=C(CCCC(F)(F)F)C2)C1.S.S=S.S=S=S.
What is the InChIKey of CID 167700545?
The InChIKey is HXAJYWWWGFZSDA-UWYCCVFOSA-N. The full InChI is InChI=1S/C26H26F4N8O2.C16H23F4N3O2.C15H21F4N3O3.C11H15F4N3.ClH.S3.S2.H2S/c1-14(39)24-19-8-16(17-10-31-15(2)32-11-17)5-6-20(19)38(36-24)13-23(40)37-12-18(27)9-21(37)25-33-22(34-35-25)4-3-7-26(28,29)30;1-15(2,3)25-14(24)23-9-10(17)7-13(23)12-8-11(21-22-12)5-4-6-16(18,19)20;1-14(2,3)25-13(23)22-8-9(16)7-10(22)12-21-20-11(24-12)5-4-6-15(17,18)19;12-7-4-9(16-6-7)10-5-8(17-18-10)2-1-3-11(13,14)15;;1-3-2;1-2;/h5-6,8,10-11,18,21H,3-4,7,9,12-13H2,1-2H3,(H,33,34,35);10,13H,4-9H2,1-3H3;9-10H,4-8H2,1-3H3;7,9,16H,1-6H2;1H;;;1H2/t18-,21+;10-,13+;9-,10+;7-,9+;;;;/m1111..../s1.
What are the key properties of CID 167700545?
CID 167700545 has a molecular weight of 1787.39 g/mol, XLogP of 15.70, 20 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167700545 is sourced from PubChem (CID 167700545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).