CID 162616856

C29H23F7IN4O3- — CID 162616856

IUPAC—
SMILESCN1N(Cc2cccc(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)[IH-])cc2-c2ccc(C(F)(F)F)nc2)=C(O)C12CCC2
InChIInChI=1S/C29H22F7IN4O3/c1-40-27(10-3-11-27)24(42)22(26(44)41(40)14-16-4-2-5-19(30)23(16)31)25(43)39-20-8-7-17(29(35,36)37)12-18(20)15-6-9-21(38-13-15)28(32,33)34/h2,4-9,12-13,42H,3,10-11,14H2,1H3,(H,39,43)/q-1
InChIKeyVBJZGBVWUTYRRR-UHFFFAOYSA-N
MW735.42 g/mol
LogP2.94
Rot. Bonds6

About CID 162616856

CID 162616856 (PubChem CID 162616856) has the molecular formula C29H23F7IN4O3- and a molecular weight of 735.42 g/mol.

Molecular Properties

Compound NameCID 162616856
PubChem CID162616856
Molecular FormulaC29H23F7IN4O3-
Molecular Weight735.42 g/mol
Exact Mass735.07
IUPAC Name—
SMILESCN1N(Cc2cccc(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)[IH-])cc2-c2ccc(C(F)(F)F)nc2)=C(O)C12CCC2
InChIInChI=1S/C29H22F7IN4O3/c1-40-27(10-3-11-27)24(42)22(26(44)41(40)14-16-4-2-5-19(30)23(16)31)25(43)39-20-8-7-17(29(35,36)37)12-18(20)15-6-9-21(38-13-15)28(32,33)34/h2,4-9,12-13,42H,3,10-11,14H2,1H3,(H,39,43)/q-1
InChIKeyVBJZGBVWUTYRRR-UHFFFAOYSA-N
XLogP2.94
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4aR)-1-[(3-chloro-2-fluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118637100
(4aR)-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118624091
(4aR)-N-[2-[2-bromo-6-(trifluoromethyl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118637014
N-[4-chloro-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-1-[(2,3-difluorophenyl)methyl]-4a-methyl-2-methylidene-4-nitroso-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 154985985
7-[[4-[2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]-2,3-difluorophenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
CID 118624411
methyl 4-[2,3-difluoro-4-[[10-hydroxy-6-methyl-8-oxo-9-[[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]carbamoyl]-6,7-diazaspiro[4.5]dec-9-en-7-yl]methyl]phenoxy]butanoate
CID 118624032
(4aR)-1-[(3,4-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118637072
(4aR)-N-[2-[5-cyano-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]-4-(trifluoromethyl)phenyl]-1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118623929
6-[[2,3-difluoro-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide
CID 162543753
7-[[2,3-difluoro-4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
CID 90433770
6-[[2,3-difluoro-4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]-9-hydroxy-5-methyl-7-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-5,6-diazaspiro[3.5]non-8-ene-8-carboxamide;hydrochloride
CID 118624407
N-[2-cyclopenta-1,3,4-trien-1-yl-4-(trifluoromethyl)phenyl]-2-[(2,3-difluorophenyl)methyl]-5-hydroxy-1,6,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 90434020

Frequently Asked Questions

What is the IUPAC name of CID 162616856?
The IUPAC name of CID 162616856 (CID 162616856) is not available.
What is the SMILES notation for CID 162616856?
The canonical SMILES for CID 162616856 is CN1N(Cc2cccc(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)[IH-])cc2-c2ccc(C(F)(F)F)nc2)=C(O)C12CCC2.
What is the InChIKey of CID 162616856?
The InChIKey is VBJZGBVWUTYRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F7IN4O3/c1-40-27(10-3-11-27)24(42)22(26(44)41(40)14-16-4-2-5-19(30)23(16)31)25(43)39-20-8-7-17(29(35,36)37)12-18(20)15-6-9-21(38-13-15)28(32,33)34/h2,4-9,12-13,42H,3,10-11,14H2,1H3,(H,39,43)/q-1.
What are the key properties of CID 162616856?
CID 162616856 has a molecular weight of 735.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162616856 is sourced from PubChem (CID 162616856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).