3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane

C47H42BBr3F4N8O2 — CID 157182179

IUPAC3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane
SMILESBrB(Br)Br.[C-]#[N+]c1cc2c(-c3cncc(N)c3C(F)F)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3C(F)F)cn(C3CC(OCc4ccccc4)C3)c2cc1C
InChIInChI=1S/C27H24F2N4O.C20H18F2N4O.BBr3/c1-16-8-25-20(11-24(16)31-2)22(21-12-32-13-23(30)26(21)27(28)29)14-33(25)18-9-19(10-18)34-15-17-6-4-3-5-7-17;1-10-3-18-13(6-17(10)24-2)15(9-26(18)11-4-12(27)5-11)14-7-25-8-16(23)19(14)20(21)22;2-1(3)4/h3-8,11-14,18-19,27H,9-10,15,30H2,1H3;3,6-9,11-12,20,27H,4-5,23H2,1H3;
InChIKeyAORQCSVFLGSGOY-UHFFFAOYSA-N
MW1077.42 g/mol
LogP13.94
Rot. Bonds9

About 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane

3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane (PubChem CID 157182179) has the molecular formula C47H42BBr3F4N8O2 and a molecular weight of 1077.42 g/mol. Its IUPAC name is 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane.

Molecular Properties

Compound Name3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane
PubChem CID157182179
Molecular FormulaC47H42BBr3F4N8O2
Molecular Weight1077.42 g/mol
Exact Mass1074.10
IUPAC Name3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane
SMILESBrB(Br)Br.[C-]#[N+]c1cc2c(-c3cncc(N)c3C(F)F)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3C(F)F)cn(C3CC(OCc4ccccc4)C3)c2cc1C
InChIInChI=1S/C27H24F2N4O.C20H18F2N4O.BBr3/c1-16-8-25-20(11-24(16)31-2)22(21-12-32-13-23(30)26(21)27(28)29)14-33(25)18-9-19(10-18)34-15-17-6-4-3-5-7-17;1-10-3-18-13(6-17(10)24-2)15(9-26(18)11-4-12(27)5-11)14-7-25-8-16(23)19(14)20(21)22;2-1(3)4/h3-8,11-14,18-19,27H,9-10,15,30H2,1H3;3,6-9,11-12,20,27H,4-5,23H2,1H3;
InChIKeyAORQCSVFLGSGOY-UHFFFAOYSA-N
XLogP13.94
TPSA125.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.42
LogP ≤ 513.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane with MolForge

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Related Compounds

4-(Difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine
CID 145769036
3-[3-(5-Amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-chloro-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine
CID 157875280
3-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole
CID 158130155
3-[3-(3-Amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline
CID 158601608
5-Bromo-4-(difluoromethyl)pyridin-3-amine;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 160672076

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane?
The IUPAC name of 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane (CID 157182179) is 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane.
What is the SMILES notation for 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane?
The canonical SMILES for 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane is BrB(Br)Br.[C-]#[N+]c1cc2c(-c3cncc(N)c3C(F)F)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3C(F)F)cn(C3CC(OCc4ccccc4)C3)c2cc1C.
What is the InChIKey of 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane?
The InChIKey is AORQCSVFLGSGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O.C20H18F2N4O.BBr3/c1-16-8-25-20(11-24(16)31-2)22(21-12-32-13-23(30)26(21)27(28)29)14-33(25)18-9-19(10-18)34-15-17-6-4-3-5-7-17;1-10-3-18-13(6-17(10)24-2)15(9-26(18)11-4-12(27)5-11)14-7-25-8-16(23)19(14)20(21)22;2-1(3)4/h3-8,11-14,18-19,27H,9-10,15,30H2,1H3;3,6-9,11-12,20,27H,4-5,23H2,1H3;.
What are the key properties of 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane?
3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane has a molecular weight of 1077.42 g/mol, XLogP of 13.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane is sourced from PubChem (CID 157182179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).