6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine

C29H24F3N5O2 — CID 158552362

IUPAC6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine
SMILES[C-]#[N+]c1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H24F3N5O2/c1-14-15-3-5-17(6-4-15)25(14)35-29-24(32)23(16-7-9-19(10-8-16)37(38)39)28(33-2)27(36-29)21-13-34-26-20(21)11-18(30)12-22(26)31/h7-15,17,25,34H,3-6H2,1H3,(H,35,36)/t14-,15?,17?,25+/m0/s1
InChIKeyQLTQQDXMDPRLMK-AALSTGTISA-N
MW531.54 g/mol
LogP8.01
Rot. Bonds5

About 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine

6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine (PubChem CID 158552362) has the molecular formula C29H24F3N5O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine.

Molecular Properties

Compound Name6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine
PubChem CID158552362
Molecular FormulaC29H24F3N5O2
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Name6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine
SMILES[C-]#[N+]c1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H24F3N5O2/c1-14-15-3-5-17(6-4-15)25(14)35-29-24(32)23(16-7-9-19(10-8-16)37(38)39)28(33-2)27(36-29)21-13-34-26-20(21)11-18(30)12-22(26)31/h7-15,17,25,34H,3-6H2,1H3,(H,35,36)/t14-,15?,17?,25+/m0/s1
InChIKeyQLTQQDXMDPRLMK-AALSTGTISA-N
XLogP8.01
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine?
The IUPAC name of 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine (CID 158552362) is 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine.
What is the SMILES notation for 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine?
The canonical SMILES for 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine is [C-]#[N+]c1c(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2C3CCC(CC3)[C@@H]2C)c(F)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine?
The InChIKey is QLTQQDXMDPRLMK-AALSTGTISA-N. The full InChI is InChI=1S/C29H24F3N5O2/c1-14-15-3-5-17(6-4-15)25(14)35-29-24(32)23(16-7-9-19(10-8-16)37(38)39)28(33-2)27(36-29)21-13-34-26-20(21)11-18(30)12-22(26)31/h7-15,17,25,34H,3-6H2,1H3,(H,35,36)/t14-,15?,17?,25+/m0/s1.
What are the key properties of 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine?
6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine has a molecular weight of 531.54 g/mol, XLogP of 8.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-4-(4-nitrophenyl)pyridin-2-amine is sourced from PubChem (CID 158552362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).