CID 168987798

C24H24F4N5OSSi — CID 168987798

IUPAC—
SMILESCCn1cc(-c2c(F)cccc2[Si]2c3cc(C#N)sc3CN2C(=O)CCCN(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C24H24F4N5OSSi/c1-4-32-13-16(23(30-32)24(26,27)28)22-17(25)7-5-8-19(22)36-20-11-15(12-29)35-18(20)14-33(36)21(34)9-6-10-31(2)3/h5,7-8,11,13H,4,6,9-10,14H2,1-3H3
InChIKeyFHBHNMQLEMKXCC-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.45
Rot. Bonds7

About CID 168987798

CID 168987798 (PubChem CID 168987798) has the molecular formula C24H24F4N5OSSi and a molecular weight of 534.64 g/mol.

Molecular Properties

Compound NameCID 168987798
PubChem CID168987798
Molecular FormulaC24H24F4N5OSSi
Molecular Weight534.64 g/mol
Exact Mass534.14
IUPAC Name—
SMILESCCn1cc(-c2c(F)cccc2[Si]2c3cc(C#N)sc3CN2C(=O)CCCN(C)C)c(C(F)(F)F)n1
InChIInChI=1S/C24H24F4N5OSSi/c1-4-32-13-16(23(30-32)24(26,27)28)22-17(25)7-5-8-19(22)36-20-11-15(12-29)35-18(20)14-33(36)21(34)9-6-10-31(2)3/h5,7-8,11,13H,4,6,9-10,14H2,1-3H3
InChIKeyFHBHNMQLEMKXCC-UHFFFAOYSA-N
XLogP3.45
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-prop-2-enoyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491054
(4S)-6-[(E)-4-bromobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491481
(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-6-[(E,4S)-4-(methylamino)pent-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491479
(4S)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,6-dihydro-4H-thieno[2,3-c]pyrrole
CID 168987821
4-[4-cyano-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(dimethylamino)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491361
tert-butyl (2S,5R)-2-[(E)-3-[(4S)-2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-3-oxoprop-1-enyl]-5-methylpyrrolidine-1-carboxylate
CID 166491184
(E)-4-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]-N,N-dimethyl-4-oxobut-2-enamide
CID 175837551
tert-butyl-[2-cyano-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-3-methyl-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium
CID 174053774
(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-[methoxy(methyl)amino]but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166490878
(4S)-6-[(E)-4-chlorobut-2-enoyl]-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491107
(4S)-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-6-[(E)-4-(3-phenylpyrrolidin-1-yl)but-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
CID 166491182
tert-butyl-[(4R)-2-chloro-4-[2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-fluorophenyl]-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]-oxidosulfanium
CID 174053682

Frequently Asked Questions

What is the IUPAC name of CID 168987798?
The IUPAC name of CID 168987798 (CID 168987798) is not available.
What is the SMILES notation for CID 168987798?
The canonical SMILES for CID 168987798 is CCn1cc(-c2c(F)cccc2[Si]2c3cc(C#N)sc3CN2C(=O)CCCN(C)C)c(C(F)(F)F)n1.
What is the InChIKey of CID 168987798?
The InChIKey is FHBHNMQLEMKXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N5OSSi/c1-4-32-13-16(23(30-32)24(26,27)28)22-17(25)7-5-8-19(22)36-20-11-15(12-29)35-18(20)14-33(36)21(34)9-6-10-31(2)3/h5,7-8,11,13H,4,6,9-10,14H2,1-3H3.
What are the key properties of CID 168987798?
CID 168987798 has a molecular weight of 534.64 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168987798 is sourced from PubChem (CID 168987798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).