N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C24H25F2N3OS — CID 46340756

IUPACN-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCC(C)C1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccc(F)cc1F)CCCC3
InChIInChI=1S/C24H25F2N3OS/c1-14(2)22-20-7-5-11-28(20)23-17(16-6-3-4-8-21(16)31-23)13-29(22)24(30)27-19-10-9-15(25)12-18(19)26/h5,7,9-12,14,22H,3-4,6,8,13H2,1-2H3,(H,27,30)
InChIKeyKVOYHAZFQJBHNF-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.44
Rot. Bonds2

About N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 46340756) has the molecular formula C24H25F2N3OS and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID46340756
Molecular FormulaC24H25F2N3OS
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESCC(C)C1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccc(F)cc1F)CCCC3
InChIInChI=1S/C24H25F2N3OS/c1-14(2)22-20-7-5-11-28(20)23-17(16-6-3-4-8-21(16)31-23)13-29(22)24(30)27-19-10-9-15(25)12-18(19)26/h5,7,9-12,14,22H,3-4,6,8,13H2,1-2H3,(H,27,30)
InChIKeyKVOYHAZFQJBHNF-UHFFFAOYSA-N
XLogP6.44
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

N-(2-fluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948100
(7R)-N-(2,4-difluorophenyl)-7-ethyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873516
(7R)-N-(2,4-difluorophenyl)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749572
(7S)-N-(3-fluoro-4-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873459
N-(2-chlorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948088
7-propan-2-yl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340752
7-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340750
N-(2,4-difluorophenyl)-7-(4-methylsulfanylphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340330
(7R)-N-(3-bromophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873450
N-(4-bromo-3-methylphenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340755
(7S)-N-(2-fluorophenyl)-7-(4-fluorophenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749569
N-(3-methoxypropyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948102

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 46340756) is N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CC(C)C1c2cccn2-c2sc3c(c2CN1C(=O)Nc1ccc(F)cc1F)CCCC3.
What is the InChIKey of N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is KVOYHAZFQJBHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3OS/c1-14(2)22-20-7-5-11-28(20)23-17(16-6-3-4-8-21(16)31-23)13-29(22)24(30)27-19-10-9-15(25)12-18(19)26/h5,7,9-12,14,22H,3-4,6,8,13H2,1-2H3,(H,27,30).
What are the key properties of N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-7-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 46340756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).