CID 167707583

C57H66F2N12O7S3 — CID 167707583

IUPAC—
SMILESC.Cc1cccc(CC(O)[C@H]2C[C@@H](F)CN2)n1.Cc1cccc(CC(O)[C@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.Cc1ncc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)O)cn1.S.S=S
InChIInChI=1S/C28H29FN6O3.C16H14N4O3.C12H17FN2O.CH4.S2.H2S/c1-16-4-3-5-21(33-16)10-26(36)25-9-20(29)13-35(25)27(37)15-34-14-23(28(30)38)22-8-18(6-7-24(22)34)19-11-31-17(2)32-12-19;1-9-18-5-11(6-19-9)10-2-3-14-12(4-10)13(16(17)23)7-20(14)8-15(21)22;1-8-3-2-4-10(15-8)6-12(16)11-5-9(13)7-14-11;;1-2;/h3-8,11-12,14,20,25-26,36H,9-10,13,15H2,1-2H3,(H2,30,38);2-7H,8H2,1H3,(H2,17,23)(H,21,22);2-4,9,11-12,14,16H,5-7H2,1H3;1H4;;1H2/t20-,25-,26?;;9-,11-,12?;;;/m1.1.../s1
InChIKeyZIHHDHIJEBSUJR-VNEGLGFDSA-N
MW1165.43 g/mol
LogP6.08
Rot. Bonds14

About CID 167707583

CID 167707583 (PubChem CID 167707583) has the molecular formula C57H66F2N12O7S3 and a molecular weight of 1165.43 g/mol.

Molecular Properties

Compound NameCID 167707583
PubChem CID167707583
Molecular FormulaC57H66F2N12O7S3
Molecular Weight1165.43 g/mol
Exact Mass1164.43
IUPAC Name—
SMILESC.Cc1cccc(CC(O)[C@H]2C[C@@H](F)CN2)n1.Cc1cccc(CC(O)[C@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.Cc1ncc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)O)cn1.S.S=S
InChIInChI=1S/C28H29FN6O3.C16H14N4O3.C12H17FN2O.CH4.S2.H2S/c1-16-4-3-5-21(33-16)10-26(36)25-9-20(29)13-35(25)27(37)15-34-14-23(28(30)38)22-8-18(6-7-24(22)34)19-11-31-17(2)32-12-19;1-9-18-5-11(6-19-9)10-2-3-14-12(4-10)13(16(17)23)7-20(14)8-15(21)22;1-8-3-2-4-10(15-8)6-12(16)11-5-9(13)7-14-11;;1-2;/h3-8,11-12,14,20,25-26,36H,9-10,13,15H2,1-2H3,(H2,30,38);2-7H,8H2,1H3,(H2,17,23)(H,21,22);2-4,9,11-12,14,16H,5-7H2,1H3;1H4;;1H2/t20-,25-,26?;;9-,11-,12?;;;/m1.1.../s1
InChIKeyZIHHDHIJEBSUJR-VNEGLGFDSA-N
XLogP6.08
TPSA283.48 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001165.43
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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Related Compounds

1-[2-[(2S,4R)-4-fluoro-2-[(1S)-1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide
CID 126623777
1-[2-[(2S,4R)-4-fluoro-2-[1-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]cyclopentyl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indole-3-carboxamide
CID 135179061
(1S)-1-[(2R,4R)-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanol
CID 126622505
(1R)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanol
CID 126622403
1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]-5-(6-methyl-3-pyridinyl)indole-3-carboxamide
CID 126623979
CID 157418870
CID 157418870
CID 161419303
CID 161419303
CID 161120490
CID 161120490
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indole-3-carboxamide
CID 118334297
1-[(2S,4R)-4-fluoro-1-[2-[3-(2-hydroxyacetyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidin-2-yl]-2-(6-methyl-2-pyridinyl)ethanone
CID 159201977
CID 158680113
CID 158680113
5-(cyclohexen-1-yl)-1-[2-[(2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepan-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 135221676

Frequently Asked Questions

What is the IUPAC name of CID 167707583?
The IUPAC name of CID 167707583 (CID 167707583) is not available.
What is the SMILES notation for CID 167707583?
The canonical SMILES for CID 167707583 is C.Cc1cccc(CC(O)[C@H]2C[C@@H](F)CN2)n1.Cc1cccc(CC(O)[C@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(-c4cnc(C)nc4)ccc32)n1.Cc1ncc(-c2ccc3c(c2)c(C(N)=O)cn3CC(=O)O)cn1.S.S=S.
What is the InChIKey of CID 167707583?
The InChIKey is ZIHHDHIJEBSUJR-VNEGLGFDSA-N. The full InChI is InChI=1S/C28H29FN6O3.C16H14N4O3.C12H17FN2O.CH4.S2.H2S/c1-16-4-3-5-21(33-16)10-26(36)25-9-20(29)13-35(25)27(37)15-34-14-23(28(30)38)22-8-18(6-7-24(22)34)19-11-31-17(2)32-12-19;1-9-18-5-11(6-19-9)10-2-3-14-12(4-10)13(16(17)23)7-20(14)8-15(21)22;1-8-3-2-4-10(15-8)6-12(16)11-5-9(13)7-14-11;;1-2;/h3-8,11-12,14,20,25-26,36H,9-10,13,15H2,1-2H3,(H2,30,38);2-7H,8H2,1H3,(H2,17,23)(H,21,22);2-4,9,11-12,14,16H,5-7H2,1H3;1H4;;1H2/t20-,25-,26?;;9-,11-,12?;;;/m1.1.../s1.
What are the key properties of CID 167707583?
CID 167707583 has a molecular weight of 1165.43 g/mol, XLogP of 6.08, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167707583 is sourced from PubChem (CID 167707583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).