N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H24BrF3N6O3 — CID 167521984

IUPACN-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)C2CN(C(=O)C(NC(=O)C(F)(F)F)C3CC3)C(C(=O)NC(C#N)c3cnn4cccc(Br)c34)C21
InChIInChI=1S/C24H24BrF3N6O3/c1-23(2)13-10-33(21(36)17(11-5-6-11)32-22(37)24(26,27)28)19(16(13)23)20(35)31-15(8-29)12-9-30-34-7-3-4-14(25)18(12)34/h3-4,7,9,11,13,15-17,19H,5-6,10H2,1-2H3,(H,31,35)(H,32,37)
InChIKeyUSGUWXRZSLXVJT-UHFFFAOYSA-N
MW581.39 g/mol
LogP2.72
Rot. Bonds6

About N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521984) has the molecular formula C24H24BrF3N6O3 and a molecular weight of 581.39 g/mol. Its IUPAC name is N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167521984
Molecular FormulaC24H24BrF3N6O3
Molecular Weight581.39 g/mol
Exact Mass580.10
IUPAC NameN-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)C2CN(C(=O)C(NC(=O)C(F)(F)F)C3CC3)C(C(=O)NC(C#N)c3cnn4cccc(Br)c34)C21
InChIInChI=1S/C24H24BrF3N6O3/c1-23(2)13-10-33(21(36)17(11-5-6-11)32-22(37)24(26,27)28)19(16(13)23)20(35)31-15(8-29)12-9-30-34-7-3-4-14(25)18(12)34/h3-4,7,9,11,13,15-17,19H,5-6,10H2,1-2H3,(H,31,35)(H,32,37)
InChIKeyUSGUWXRZSLXVJT-UHFFFAOYSA-N
XLogP2.72
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521984) is N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2CN(C(=O)C(NC(=O)C(F)(F)F)C3CC3)C(C(=O)NC(C#N)c3cnn4cccc(Br)c34)C21.
What is the InChIKey of N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is USGUWXRZSLXVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF3N6O3/c1-23(2)13-10-33(21(36)17(11-5-6-11)32-22(37)24(26,27)28)19(16(13)23)20(35)31-15(8-29)12-9-30-34-7-3-4-14(25)18(12)34/h3-4,7,9,11,13,15-17,19H,5-6,10H2,1-2H3,(H,31,35)(H,32,37).
What are the key properties of N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 581.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromopyrazolo[1,5-a]pyridin-3-yl)-cyanomethyl]-3-[2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).